&EPA
United States
Environmental Protection
Agency
Office of Toxic Substances
Washington, DC 20460
EPA-560/6-88-001
July 1988
Toxic Substances
Estimating Toxicity of
Industrial Chemicals to
Aquatic Organisms Using
Structure Activity
Relationships
Volume I
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EPA-560-6-88-001
ESTIMATING TOXICITY OF INDUSTRIAL CHEMICALS
TO AQUATIC ORGANISMS USING
STRUCTURE ACTIVITY RELATIONSHIPS
Edited by
Richard G. Clements
Contributors
R. G. Clements
D. W. Johnson
R. L. Lipnick
J. V. Nabholz
L. D. Newsome
Environmental Effects Branch
Health and Environmental Review Division
Office of Toxic Substances
Date Published: July, 1988
United States Environmental Protection Agency
Washington, D.C. 20460-0001
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DISCLAIMER
This document has been reviewed and approved for publication
by the Office of Toxic Substances, U.S. Environmental Protection
Agency. Approval does not signify that the contents necessarily
reflect the views and policies of the Environmental Protection
Agency, nor does the mention of trade names or commercial
products constitute endorsement or recommendation for use.
11
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FORWARD
The world of the scientist in a regulatory agency which is
responsible for chemical safety is quite different from that in
physical organic chemistry, toxicology, or drug design. Nothing
highlights the difference quite like the scientists who implement
the EPA mandate to review industrial chemicals for health and
environmental effects. More conventional research scientists
work in data-rich areas where chemical models are comparatively
precise. Only under the Toxic Substances Control Act (TSCA),
implemented by the Office of Toxic Substances, can we find the
responsibility to evaluate the broad spectrum of chemical safety
with little or no data on either new or existing chemicals.
These scientists responded to the EPA responsibilities by
adapting approaches used in drug design and chemistry to predict
the environmental behavior and toxicology of chemicals from their
structure rather than extensive test data. The Office of
Research and Development has enjoyed a ten-year partnership with
the Office of Toxic Substances in developing quantitative
structure-activity relationships to estimate, the bioaccumulation
potential, the persistence, and the toxicity of chemicals in the
environment. Much developmental work remains to be done in
efforts to more thoroughly evaluate chronic effects of long term
exposure; nonetheless, many relationships are adequate to assist
regulatory scientists in making judgments concerning the risks of
chemicals.
As we continue to improve our understanding of relationships
between chemical structure and effects, the Environmental Effects
Branch realized the value of this technology to other scientists
in EPA Regions and states. Their initiative to summarize the
state-of-the-art in this document and make it available to others
is another example of the futuristic planning of this group. The
predictive power of the methods included in this document varies
with the available data and complexity of the toxicity
mechanisms. However, the predictive power will continue to
increase over the next decade as new chemical models are formed.
I congratulate the contributors to this document for the
increasing effort to formulate structure-activity relationships
from scant data, and for their desire to share this work with
others in the scientific and regulatory community.
Oilman D. Veith
Director
Environmental Research Laboratory
U.S. Environmental Protection Agency
Duluth, Minnesota
June, 1988
111
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PREFACE
For many years, the manufacturers of Pharmaceuticals,
pesticides and dyes have used the relationship between chemical
structure and a specific effect to search for new chemicals.
These relationships are known as "structure-activity relation-
ships" or SARs. In this manual the term SAR will be used in a
generic manner and will include quantitative structure activity
relationships (QSAR).
The application of SARs in the field of environmental
toxicology is relatively new. Some of the early research work
began in the 1960's. During the 1970's, many investigators began
examining the relationships among chemical properties and the
toxicity to aquatic and terrestrial organisms. The octanol/water
partition coefficient (Kow) has been the major attribute used by
most investigators to correlate structure and toxic effect. The
most frequently used relationship is the logarithm of the
octanol/water partition coefficient (Kow) versus the logarithm of
the median toxicity (EC50) value. To date the major focus has
been centered around the class of industrial organic chemicals
known as neutral organics. These compounds are non-ionizable,
non-reactive and neutral with respect to charge.
The U.S. EPA Environmental Research Laboratory at Duluth
(ERL-Duluth) was one of the first to pioneer research in the
development and application of SARs to environmental toxicology.
In the mid-1970's they developed and later published the SAR for
predicting the bioconcentration of neutral organic compounds in
fish based upon the octanol/water partition coefficient. In
1979, they initiated a long term research program to develop SARs
for industrial organic chemicals. They have been very responsive
to the needs of the Office of Toxic Substances. To date, the
scientists at ERL-Duluth have measured the toxicity of over 700
compounds. From this research, they have developed SARs for at
least a dozen classes of compounds. Recently, emphasis at ERL
Duluth has shifted toward SARs for chronic toxicity.
One of the requirements of the Toxic Substances Control Act
of 1976 is that all new chemicals must be submitted to the
Environmental Protection Agency (EPA) for review and evaluation
before entering commerce. The Environmental Effects Branch (EEB)
of the Office of Toxic Substances (OTS) has been responsible for
the assessment and evaluation of new chemicals and to identify
those chemicals of greatest concern for environmental hazard.
Since 1976, of all chemicals submitted under this requirement,
about 10 percent or less have contained toxicity data pertaining
to terrestrial and aquatic organisms.
IV
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The EEB began using SARs in 1981 to estimate the toxicity of
chemicals in the absence of test data. Between 1981 and 1983,
the EEB staff evaluated and adopted 13 SARs for use in predicting
toxicity to fish, aquatic invertebrates and algae. Work sheets
were developed to provide pertinent information about each SAR,
especially the mathematical procedures for calculating toxicity
values based on molecular weight and Kow.
In January, 1986, computer programs were written for each
SAR to generate tables of predicted toxicity values. These two-
way tables are based upon molecular weight and Log Kow. The
tables provided an easy method for extracting estimated toxicity
values. The work sheets, tables of toxicity values and source
documents for each SAR eventually were combined into one document
known as the QSAR Reference Manual. It was developed primarily
for the EEB staff who frequently required toxicity estimates for
hazard assessment. Throughout 1986, many requests were received
for copies of the manual from within the EPA, EPA laboratories,
testing laboratories and industry. By early 1987, the manual had
been distributed throughout the United States, Canada and Europe.
In 1987 it was decided to update the manual to reflect the
additional SARs developed by the EEB and others to estimate the
toxicity of industrial chemicals to aquatic organisms. An
additional 36 SARs have been added. These SARs are used on a
regular basis to estimate toxicity of chemicals to aquatic
organisms in the absence of test data. Because of the increased
size of this edition, it is being published in two volumes.
Volume I will be a users manual and contain the pertinent
information for each SAR and tables of toxicity values. Volume I
will also be in loose-leaf form to permit the addition of changes
based on new information or new SARs as they are developed.
Volume II will contain the supporting documentation for Volume I
and provide the theoretical background on the development and
application of SARs, the source documents for each SAR and the
rationale for use of the SARs contained in Volume I.
The development and application of SARs is an ongoing
process. The evaluation and development of new SARs and their
application in estimating the environmental toxicity of
industrial organic chemicals will continue. Currently, a version
of the SAR manual that can be used on personal computers is being
developed. It is anticipated that this version will be ready for
distribution to users by September, 1988.
It is hoped that this manual will serve as an invaluable
reference work for those who need to predict the toxicity of
industrial organic chemicals to aquatic organisms. To assist
users, a SAR HOTLINE has been established. User assistance can
be obtained by dialing 8-382-4270 (FTS) or 202-382-4270
(Commercial) between 9 A.M. and 3 P.M. (Eastern Time) Monday
through Friday.
Users are encouraged to complete the Registration Form at
the end of the Manual (following page 286) and return it to EEB.
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ABSTRACT
This document presents 49 SARs (Structure Activity Relation-
ships) which are currently used by the Environmental Effects
Branch to estimate the toxicity of industrial organics to aquatic
organisms. These SARs can be applied to three broad categories
of organic chemicals: (1) neutral organics which are non-reactive
and non-ionizable, (2) neutral organics which are reactive and
show excess toxicity in addition to narcosis, and (3) surface
active organic compounds such as surfactants and polycationic
polymers. There are about 40 classes and sub-classes of organic
compounds covered by these SARs. The scope of these SARs
includes acute toxicity to vertebrates and invertebrates
(freshwater and saltwater species), chronic toxicity to
freshwater vertebrates and invertebrates, and toxicity to fresh-
water algae.
KEYWORDS: STRUCTURE ACTIVITY RELATIONSHIPS, SAR, QSAR, ACUTE
TOXICITY, CHRONIC TOXICITY, ALGAL TOXICITY, OCTANOL/WATER
PARTITION COEFFICIENT, INDUSTRIAL ORGANIC CHEMICALS,
BIOCONCENTRATION, AQUATIC VERTEBRATES, AQUATIC INVERTEBRATES
VI
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CONTENTS
Page
FORWARD iii
PREFACE iv
ABSTRACT vi
CONTENTS vii
LIST OF SARs ix
ACKNOWLEDGEMENTS x
1. USERS GUIDE 1
1.1 Introduction 1
1.2 Users Guidance 2
2. STRUCTURE ACTIVITY RELATIONSHIPS
2.00 NEUTRAL ORGANICS
2.01 Fish 96-h LC50, Freshwater 7
2.02 Fish 96-h LC50, Marine 15
2.03 Fish 14-d LC50, Freshwater 23
2.04 Fish Bioconcentration, Freshwater.. 35
2.05 Daphnid 48-h LC50 41
2.06 Mysid 96-h LC50 49
.2.07 Daphnid 16-d LC50 55
2.08 Daphnid 16-d EC50 65
2.09 Green Algae 3-h EC50 75
2.20 ACRYLATES
2.21 Fish 96-h LC50, Freshwater 83
2.22 Green Algae 8-d NEC 91
2.23 Blue green Algae 8-d NEC 101
2.24 Protozoan 48-h NEC Ill
2.25 METHACRYLATES
2.26 Fish 96-h LC50, Freshwater 121
2.30 ALDEHYDES
2.31 Fish 96-h LC50, Freshwater 129
2.35 ANILINES
2.36 Fish 14-d LC50, Freshwater 139
2.40 BENZOTRIAZOLES
2.41 Fish 96-h LC50, Freshwater 147
2.42 Daphnid 48-h LC50 153
2.43 Green Algae 96-h EC50 155
2.45 CARBAMATES
2.46 Sea Urchin 48-h NEC 167
2.50 ESTERS
2.51 Fish 96-h LC50, Freshwater 177
2.53 ESTERS, PHOSPHATE
2.54 Fish 96-h LC50, Freshwater 185
2.55 ESTERS, PHTHALATE
2.56 Fish acute, Freshwater 195
2 . 57 Daphnid acute 197
2 . 58 Daphnid chronic 199
2.60 PHENOLS, CHLORINATED
2.61 Fish 96-h LC50, pH 6.1 Freshwater.. 201
2.62 Fish 96-h LC50, pH 7.3 Freshwater.. 209
2.63 Fish 96-h LC50, pH 7.8 Freshwater.. 217
vii
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CONTENTS (Continued)
2.65 PHENOLS, SUBSTITUTED
2.66 Fish 96-h LC50, pH 6.0 Freshwater.. 225
2.67 Fish 96-h LC50, pH 7.0 Freshwater.. 233
2.68 Fish 96-h LC50, pH 8.0 Freshwater.. 241
2.75 POLYCATIONIC POLYMERS
2.76 Fish 96-h LC50, Freshwater 249
2.77 Daphnid 48-h LC50 253
2.78 Green Algae 96-h EC50 257
2.80 SURFACTANTS
2.81 ETHOMEEN
2.811 Aquatic Acute Toxicity 259
2.82 LINEAR ALKYL BENZENE SULFONATES
2.821 Fish 96-h LC50, Freshwater... 263
2.822 Daphnid 48-h LC50 263
2.823 Fish 28-d NEC, Freshwater.... 263
2.824 Daphnid 21-d NEC... 263
2.825 Green Algae 96-h EC50 267
2.826 Green Algae 96-h NEC 267
2.83 NONIONIC
2.831 Fish 96-h LC50, Freshwater... 271
2.832 Daphnid 48-h LC50 271
2.84 QUATERNARY AMMONIUM
2.841 Fish Acute LC50, Freshwater.. 275
2.842 Daphnid Acute LC50 275
2.843 Snail Acute LC50 275
2.90 UREAS, SUBSTITUTED
2.91 Algal 4-h EC50 281
Vlll
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LIST OF SARs IN THIS MANUAL
Title of SAR
Source
Neutral Organics, Fish, Freshwater
Neutral Organics, Fish, Marine
Neutral Organics, Fish, Freshwater
Neutral Organics, Bioconcentration
Neutral Organics, Daphnid
Neutral Organics, Mysid
Neutral Organics, Daphnid 16-d
Neutral Organics, Daphnid 16-d
Neutral Organics, Green Algae
Acrylates, Fish, Freshwater
Acrylates, Green Algae
Acrylates, Blue Green Algae
Acrylates, Protozoan
Methacrylates, Fish, Freshwater
Aldehydes, Fish, Freshwater
Anilines, Fish, Freshwater
Benzotriazoles, Fish Freshwater
Benzotriazoles, Daphnid
Benzotriazoles, Green Algae
Carbamates, Sea Urchin
Esters, Fish, Freshwater
Esters, Phosphate, Fish
Esters, Phthalate, Fish
Esters, Phthalate, Daphnid
Esters, Phthalate, Daphnid chronic
Phenols, Chlorinated, Fish, pH 6.1
Phenols, Chlorinated, Fish, pH 7.3
Phenols, Chlorinated, Fish, pH 7.8
Phenols, Substituted, Fish, pH 6.0
Phenols, Substituted, Fish, pH 7.0
Phenols, Substituted, Fish, pH 8.0
Polycationic Polymers, Fish
Polycationic Polymers, Daphnid
Polycationic Polymers, Green Algae
Surfactants, Ethomeen, Fish
Surfactants, Ethomeen, Daphnid
Surfactants, Ethomeen, Algae
Surfactants, LAS's, Fish
Surfactants, LAS's, Daphnid
Surfactants, LAS's, Algae
Surfactants, LAS's, Fish NEC
Surfactants, LAS's, Daphnid NEC
Surfactants, LAS's, Algal NEC
Surfactants, Nonionic, Fish
Surfactants, Nonionic, Daphnid
Quaternary Ammonium, Fish
Quaternary Ammonium, Daphnid
Quaternary Ammonium, Snail
Ureas, Substituted, Algae
Veith et al., 1983
Zarrogian, et al., 1985
Konemann, 1981
Veith & Kosian, 1982
Hermans et al., 1984
Zaroogian, et al., 1985
Hermans et al., 1984
Hermans et al., 1984
Nabholz & Johnson, 1987
Nabholz & Platz, 1987
Nabholz & Platz, 1987
Nabholz & Platz, 1987
Nabholz & Platz, 1987
Nabholz & Platz, 1987
Clements & Nabholz, 1988
Hermans et al., 1984
Nabholz, 1987
Nabholz, 1987
Nabholz, 1987
Nabholz & Johnson, 1987
Veith et al., 1984
Nabholz, 1985
Veith et al., 1984
Nabholz, 1987
Nabholz, 1987
Konemann & Musch, 1981
Konemann & Musch, 1981
Konemann & Musch, 1981
Saarikoski & Viluksela, 1982
Saarikoski & Viluksela, 1982
Saarikoski & Viluksela, 1982
Nabholz, 1988
Nabholz, 1988
Nabholz, 1988
Nabholz, 1986
Nabholz, 1986
Nabholz, 1986
Nabholz, 1985
Nabholz, 1985
Nabholz, 1985
Nabholz, 1985
Nabholz, 1985
Nabholz, 1987
Nabholz, 1988
Nabholz, 1988
Nabholz, 1987
Nabholz, 1987
Nabholz, 1987
Hansch, 1969
IX
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ACKNOWLEDGEMENTS
We wish to express our appreciation to Dr. G. Veith and his
research staff at the USEPA Research Laboratory at Duluth,
Minnesota, for supplying many of the values used in this document
and for comments and encouragement during the preparation of this
manual.
In addition, gratitude is expressed to Dr. James H. Gilford,
Chief of the Environmental Effects Branch, for his advice,
support and patience throughout the preparation of this report.
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USERS GUIDE
FOR
ESTIMATING THE TOXICITY OF INDUSTRIAL CHEMICALS
TO AQUATIC ORGANISMS USING
STRUCTURE ACTIVITY RELATIONSHIPS
VOLUME I
INTRODUCTION
The Environmental Effects Branch (EEB) uses Structure
Activity Relationships (SARs) on a regular basis, in the absence
of test data, to estimate the toxicity of industrial chemicals to
aquatic organisms. This revised edition of the SAR Manual,
contains an additional 33 SARs that can be used to estimate
toxicity. Some of the SARs were developed from data obtained
through the hazard assessment of new chemicals while others were
obtained from the open literature.
This edition is being prepared in two volumes. Volume I
contains the SARs, tables of estimated toxicity values and lists
of chemicals used to develop the relationships. Volume II, to be
released later in 1988, will contain the theoretical aspects and
rationale behind the use of SARs along with the source documents
to support the SARs presented in Volume I.
These SARs are used very early in the assessment process to
provide estimates of the toxicity for those industrial chemicals
submitted without test data. The SARs are only one of the many
tools used to assess the potential toxicity of a chemical. To
the extent possible and based on current knowledge, the
limitations that apply to the use of each SAR are set forth in
each title page. At times, professional judgement based upon
experience is required to apply the toxicity estimate provided by
a SAR.
The SARs contained in this manual should be useful to those
who deal with environmental toxicology. It is recognized that
the experience of the users of this manual may vary considerably.
To provide assistance to the user, the EEB will maintain a SAR
HOT LINE to assist in the interpretation, use and application of
the SARs in Volume I. User assistance is available by calling
the SAR HOTLINE, (202)382-4270 or FTS 382-4270.
The development and use of SARs is a continuing process.
The EEB will continue to pursue this endeavor and will provide
updates to the users as new SARs become available. Also the
existing SARs will be reviewed and updated periodically as new
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data become available. Finally, users are encouraged to send
comments on the general application and use of the SARs in their
areas of interest. Suggestions or comments should be forwarded
to:
QSAR Manual
Environmental Effects Branch
U.S. Environmental Protection Agency
TS-796
401 M St., SW.
Washington, DC 20460-0001
USER GUIDANCE
The manual is organized to present each SAR in a consistent
manner as follows:
1. Title page
2. Tables of estimated toxicity values
3. List of chemicals used to develop
the SAR
The Title Page provides the user with the necessary
information for the use of the SAR. The equation used to develop
the tables of estimated toxicity values and associated statistics
are given. Those compounds for which the SAR is applicable is
provided and in some cases, other applications of the SAR is
given. Based upon current knowledge, the limitations on the use
of the SAR are stated. Also, the user is provided with the
citation from which the SAR was obtained.
The tables of estimated toxicity values are two-way tables
using the appropriate two parameters to estimate toxicity.
Generally, these two parameters are log Kow and Molecular Weight.
The list of chemicals used to develop the SAR is presented
for user information. This list could also serve as a source of
analogs.
Tables 1 and 2 have been prepared to assist the user in the
selection of the appropriate SAR. Table 1 lists the available
SARs, in alphabetical order, and shows the organism, the endpoint
and the page where to find the SAR. Select from this table the
appropriate SAR of interest, proceed to the page indicated and
follow the instructions provided.
If the SAR for the chemical of concern cannot be readily
identified in Table 1, proceed to Table 2. Table 2 provides an
alphabetical listing of chemical compounds or classes for which
there is an SAR. After identifying the SAR, return to Table 1
for the page location.
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The user should have, prior to using a SAR, specific
information about a chemical. For most SARs, the log Kow and
molecular weight must be known. Additional information includes:
o Physical state
Solid Melting point
Gas Volatility
LiquidVolatility
o Solubility in water (mg/L)
o Number of carbons (only for surfactants)
o Number of ethoxy groups (only for surfactants)
o Percent amine nitrogen (only for polycationic
polymers).
o Number of cationic charges per 1000 units
molecular weight (only for polycationic
polymers).
The following examples illustrate the use of the manual:
Case 1. Estimate the toxicity of a neutral organic to
aquatic organisms using the appropriate SARs. Compound has a log
Kow of 3.0, a molecular weight of 200 and is a liquid at ambient
temperature. Table I lists 9 SARs available for estimating
toxicity of a neutral organic compound to aquatic organisms.
These are:
SAR Page
Fish 96-h LC50, freshwater 7
Fish 96-h LC50, marine 15
Fish 14-d LC50, freshwater 23
Fish bioconcentration, (log BCF) 35
Daphnid 48-h LC50 41
Daphnid 16-d LC50, mortality 55
Daphnid 16-d EC50, reproduction 65
Mysid 96-h LC50 49
Algal 3-h EC50, (photosynthesis) 75
Value
18.1
6.3
36.1
2.0
19.5
4.5
1.6
2.4
>10000
For the first estimate, Fish 96-h LC50 freshwater, turn to
page 7 and check the applications and limitations. Proceed to
Table 3 and find the toxicity estimate for Low Kow of 3.0 and a
molecular weight of 200 (18.1 mg/L). Repeat procedure for each
of the SARs and obtain the values as shown above.
CASE 2. Estimate the toxicity of a nonionic surfactant,
specifically an alcohol ethoxylate, with 14 carbons in the hydro-
phobic chain and 20 ethoxy units in the hydrophillic portion. In
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Table I, under Surfactants, there are two SARs: one for fish and
one for daphnid.
SAR Page Value
Fish 96-h LC50, freshwater 271 20
Daphnid 48-h LC50 271 20
Refer to page 271 and check the title page for application
and limitations of SAR. From Table 74, obtain the toxicity
values, shown above, for a compound with 14 carbons and 20 ethoxy
units.
CASE 3. Estimate the toxicity of a polycationic polymer to
aquatic organisms. Compound has 3 percent amine nitrogen and is
miscible in water. From Table 1, determine the SARs available
for polycationic polymers. These are:
SAR Page Value
Fish 96-h LC50, freshwater 249 0.51
Daphnid 48-h LC50 253 0.47
Green algae 96-h EC50 freshwater 257 0.08
Refer to the pages indicated and check the title pages for
applications and limitations. Proceed to the appropriate tables
and determine the toxicity value of a compound with 3 percent
amine nitrogen.
CASE 4. Estimate the toxicity of a simple ketone to aquatic
organisms. In this case the user does not know the SAR type but
does know the chemical class (ketones). The ketone has a log Kow
of 6.0, a molecular weight of 350 and is a liquid at ambient
temperature. Turn to Table 2 and read down the "Chemical Class"
column then across to the SAR column. The SAR to use is the
neutral organic. Return to Table 1 and select the SARs available
for use. Proceed as in illustrated in CASE 1.
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Table 1. List of SARs available for estimating toxicity to aquatic
organisms.
SAR
Acrylates
Acrylates
Acrylates
Acrylates
Acrylates, methylated
Aldehydes
Anilines
Benzotriazoles
Benzotriazoles
Benzotriazoles
Carbamates
Esters
Esters, phosphate
Esters, phthalates
Esters, phthalates
Esters, phthalates
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Neutral organics
Phenols, chlorinated,
pH 6.1
pH 7.3
ph 7.8
Phenols, substituted
pH 6.0
pH 7.0
pH 8.0
Polycationic polymers
Surfactants
Ethomeen
Linear alkyl
benzene sulfonates
Nonionic
Quaternary ammonium
Ureas, substituted
Organism
Fish
Green algae
Blue green algae
Protozoan
Fish
Fish
Fish
Fish
Daphnid
Green algae
Sea urchin
Fish
Fish
Fish
Daphnid
Daphnid
Fish, freshwater
Fish, marine
Fish
Fish
Daphnid
Daphnid
Daphnid
Mysid
Algae
Fish
Fish
Fish
Fish
Fish
Fish
Fish
Daphnid
Green algae
Aquatic
Fish
Daphnid
Green algae
Fish
Daphnid
Green algae
Fish
Daphnid
Fish
Daphnid
Snail
Algae
Endpoint
Mortality
Growth
Growth
Growth
Mortality
Mortality
Mortality
Mortality
Mortality
Growth
Growth
Mortality
Mortality
Mortality
Mortality
Growth
Mortality
Mortality
Mortality
Bioconcentration
Mortality
Mortality
Reproduction
Mortality
PNS
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
Mortality
NEC
NEC
NEC
Mortality
Mortality
Mortality
Mortality
Mortality
PNS
Page
83
91
101
111
121
129
139
147
153
155
167
177
185
195
197
199
7
15
23
35
41
55
65
49
75
201
209
217
225
233
241
249
253
257
259
263
263
267
263
263
267
271
271
275
275
275
281
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Table 2. List of chemical classes and types of SARs to use for
the estimation of toxicity to aquatic organisms.
Chemical class
SAR
aromatic
halogenated alkyl cpds.
halogenated aromatic cpds.
halogenated indoles
halogenated phenols
phosphate esters
Acrylate
Alcohols
Aldehydes
Anilines
Anilines, alkyl
Anilines, chlorinated
Benzotriazoles
Bioconcentration, amines,
Bioconcentration, cyclodiene
Bioconcentration, ethers
Bioconcentration,
Bioconcentration,
Bioconcentration,
Bioconcentration,
Bioconcentration,
Carbamates
Esters
Esters of acetates
Esters of benzoates
Esters of dicarboxylic acids
Esters, phosphates
substituted alkyl
substituted aromatic
tri-alkyl
tri-alkyl phenyl
tri-aromatic
Esters, phthalates
Ethers
Halides, alkyl
Halides, aryl
Hydrocarbons, aliphatic
Hydrocarbons, aromatic
Hydrocarbons, aromatic, halogenated
Ketones
Linear alkyl sulfonates (LAS's)
Linear alkyl benzene sulfonates
Methacrylates
Phenols
Phenols, chlorinated
Phenols, substituted
Sulfides
di-sulfides
Surfactants
amphoteric with carboxylate terminus
amphoteric with phosphanate terminus
amphoteric with sulfonate terminus
anionic with phosphorus terminus
anionic
Ureas, substituted
halogenated
Acrylate
Neutral organic
Aldehyde
Aniline
Aniline
Aniline
Benzotriazole
Bioconcentration
Bioconcentration
Bioconcentration
Bioconcentration
Bioconcentration
Bioconcentration
Bioconcentration
Bioconcentration
Carbamate
Esters
Esters
Esters
Esters
Esters, phosphate
Esters, phosphate
Esters, phosphate
Esters, phosphate
Esters, phosphate
Esters, phthalates
Neutral organic
Neutral organic
Neutral organic
Neutral organic
Neutral organic
Neutral organic
Neutral organic
Linear alkyl sulfonate
Linear alkyl sulfonate
Methacrylate
Phenol
Chlorophenol
Substituted phenols
Neutral organic
Neutral organic
Linear alkyl sulfonate
Linear alkyl sulfonate
Linear alkyl sulfonate
Linear alkyl sulfonate
Linear alkyl sulfonate
Substituted ureas
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NEUTRAL ORGANICS
Fish 96-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Table 3 from the SAR developed by Veith, et al.,
(1983). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR used to estimate toxicity
is:
log LC50=-0.94 log Kow + 0.94 log(0.000068 Kow + 1) -1.25
LC50 is in moles per liter; N=60; Coefficient of
Determination (R2)=0.942
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of neutral organic (solvents,
non-reactive, non-ionizable) compounds:
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic
compounds, such as:
1. Aromatip Hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic
hydrocarbons
4. Sulfides and di-sulfides
LIMITATIONS:
The SAR applies to chemicals with log Kow values less than
5.0. For chemicals with higher log Kow values, a test duration
of greater than 96 hours may be required for proper expression of
toxicity. Also, if the toxicity value obtained by the use of
this SAR exceeds the water solubility of the compound (measured
or estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours. Under
these circumstances the appropriate SAR to use is the Fish 14-d
LC50 by Konemann, page 23.
-------
REFERENCE:
Veith GD, DJ Call and LT Brooke. 1983. Structure-toxicity
relationships for the fathead minnow, Pimephales promelas;
narcotic industrial chemicals. Canadian Journal of Fisheries and
Aquatic Sciences 40:743 - 748.
-------
Table 3. Neutral Organics: Fish 96-h LC50 values (mg/L) based on
a SAR developed by Veith et al. (1983).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partis ..on Coefficient (Kow)
1.0
323
388
452
517
581
646
711
775
840
904
969
1034
1098
1163
1228
1292
1357
1421
1486
1551
1615
1680
1744
1809
1874
1938
2003
2067
2132
2197
2261
2326
2390
2455
2520
2584
2649
2713
2778
2843
2907
2972
3037
3101
3166
3230
3295
3360
3424
3489
1.1
260
312
364
416
468
520
572
624
677
729
781
833
885
937
989
1041
1093
1145
1197
1249
1301
1353
1405
1457
1509
1561
1613
1665
1717
1769
1821
1873
1926
1978
2030
2082
2134
2186
2238
2290
2342
2394
2446
2498
2550
2602
2654
2706
2758
2810
1.2
210
252
293
335
377
419
461
503
545
587
629
671
713
755
797
838
880
922
964
1006
1048
1090
1132
1174
1216
1258
1300
1341
1383
1425
1467
1509
1551
1593
1635
1677
1719
1761
1803
1845
1886
1928
1970
2012
2054
2096
2138
2180
2222
2264
1.3
169
203
236
270
304
338
371
405
439
473
507
540
574
608
642
675
709
743
111
811
844
878
912
946
979
1013
1047
1081
1114
1148
1182
1216
1250
1283
1317
1351
1385
1418
1452
1486
1520
1554
1587
1621
1655
1689
1722
1756
1790
1824
1.4
136
163
190
218
245
272
299
326
354
381
408
435
463
490
517
544
571
599
626
653
680
707
735
762
789
816
843
871
898
925
952
979
1007
1034
1061
1088
1116
1143
1170
1197
1224
1252
1279
1306
1333
1360
1388
1415
1442
1469
1.5
110
132
153
175
197
219
241
263
285
307
329
351
373
395
417
438
460
482
. 504
526
548
570
592
614
636
658
680
701
723
745
767
789
811
833
855
877
899
921
943
965
986
1008
1030
1052
1074
1096
1118
1140
1162
1184
1.6
88
106
124
141
159
177
194
212
230
247
265
283
300
318
336
353
371
389
406
424
442
459
477
495
512
530
548
565
583
601
618
636
654
671
689
707
724
742
760
111
795
813
830
848
866
883
901
919
936
954
1.7
71
85
100
114
128
142
157
171
185
199
214
228
242
256
270
285
299
313
327
342
356
370
384
399
413
427
441
456
470
484
498
512
527
541
555
569
584
598
612
626
641
655
669
683
698
712
726
740
755
769
1.8
57
69
80
92
103
115
126
138
149
161
172
184
195
207
218
229
241
252
264
275
287
298
310
321
333
344
356
367
379
390
402
413
425
436
448
459
470
482
493
505
516
528
539
551
562
574
585
597
608
620
1.9
46
56
65
74
83
93
102
111
120
130
139
148
157
167
176
185
194
204
213
222
231
241
250
259
268
278
287
296
305
315
324
333
342
352
361
370
379
389
398
407
416
426
435
444
453
463
472
481
490
500
-------
Table 3. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
37
45
52
60
67
75
82
90
97
104
112
119
127
134
142
149
157
164
172
179
187
194
201
209
216
224
231
239
246
254
261
269
276
283
291
298
306
313
321
328
336
343
351
358
366
373
380
388
395
403
2.1
30
36
42
48
54
60
66
72
78
84
90
96
102
108
114
120
126
132
138
144
150
156
162
169
175
181
187
193
199
205
211
217
223
229
235
241
247
253
259
265
271
277
283
289
295
301
307
313
319
325
2.2
24
29
34
39
44
49
53
58
63
68
73
78
83
87
92
97
102
107
112
117
121
126
131
136
141
146
151
155
160
165
170
175
180
185
189
194
199
204
209
214
219
223
228
233
238
243
248
253
257
262
2.3
20
24
27
31
35
39
43
47
51
55
59
63
67
71
75
78
82
86
90
94
98
102
106
110
114
118
122
126
129
133
137
141
145
149
153
157
161
165
169
173
176
180
184
188
192
196
200
204
208
212
2.4
16
19
22
25
29
32
35
38
41
44
48
51
54
57
60
63
67
70
73
76
79
82
86
89
92
95
98
101
105
108
111
114
117
120
124
127
130
133
136
139
143
146
149
152
155
158
162
165
168
171
2.5
13
15
18
21
23
26
28
31
33
36
38
41
44
46
49
51
54
56
59
62
64
67
69
72
74
77
79
82
85
87
90
92
95
97
100
103
105
108
110
113
115
118
120
123
126
128
131
133
136
138
2.6
10
12
15
17
19
21
23
25
27
29
31
33
35
37
39
41
44
46
48
50
52
54
56
58
60
62
64
66
68
71
73
75
77
79
81
83
85
87
89
91
93
95
97
100
102
104
106
108
110
112
2.7
8
10
12
13
15
17
18
20
22
24
25
27
29
30
32
34
35
37
39
40
42
44
45
47
49
50
52
54
55
57
59
61
62
64
66
67
69
71
72
74
76
77
79
81
82
84
86
87
89
91
2.8
7
8
10
11
12
14
15
16
18
19
20
22
23
25
26
27
29
30
31
33
34
35
37
38
40
41
42
44
45
46
48
49
51
52
53
55
56
57
59
60
61
63
64
66
67
68
70
71
72
74
2.9
6
7
8
9
10
11
12
13
14
16
17
18
19
20
21
22
23
24
26
27
28
29
30
31
32
33
34
36
37
38
39
40
41
42
43
44
46
47
48
49
50
51
52
53
54
56
57
58
59
60
10
-------
Table 3. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
4.5
5.4
6.3
7.2
8.1
9.1
10.0
10.9
11.8
12.7
13.6
14.5
15.4
16.3
17.2
18.1
19.0
19.9
20.8
21.7
22.6
23.5
24.4
25.4
26.3
27.2
28.1
29.0
29.9
30.8
31.7
32.6
33.5
34.4
35.3
36.2
37.1
38.0
38.9
39.8
40.7
41.6
42.6
43.5
44.4
45.3
46.2
47.1
48.0
48.9
3.1
3.7
4.4
5.2
5.9
6.7
7.4
8.1
8.9
9.6
10.4
11.1
11.8
12.6
13.3
14.1
14.8
15.6
16.3
17.0
17.8
18.5
19.3
20.0
20.7
21.5
22.2
23.0
23.7
24.4
25.2
25.9
26.7
27.4
28.1
28.9
29.6
30.4
31.1
31.8
32.6
33.3
34.1
34.8
35.5
36.3
37.0
37.8
38.5
39.2
40.0
3.2
3.0
3.6
4.3
4.9
5.5
6.1
6.7
7.3
7.9
8.5
9.1
9.7
10.3
10.9
11.5
12.2
12.8
13.4
14.0
14.6
15.2
15.8
16.4
17.0
17.6
18.2
18.8
19.5
20.1
20.7
21.3
21.9
22.5
23.1
23.7
24.3
24.9
25.5
26.1
26.7
27.4
28.0
28.6
29.2
29.8
30.4
31.0
31.6
32.2
32.8
3.3
2.5
3.0
3.5
4.0
4.5
5.0
5.5
6.0
6.5
7.0
7.5
8.0
8.5
9.0
9.5
10.0
10.5
11.0
11.5
12.0
12.5
13.0
13.5
14.0
14.5
15.0
15.5
16.0
16.5
17.0
17.5
18.0
18.5
19.0
19.5
20.0
20.5
21.0
21.5
22.0
22.6
23.1
23.6
24.1
24.6
25.1
25.6
26.1
26.6
27.1
3.4
2.1
2.5
2.9
3.3
3.7
4.2
4.6
5.0
5.4
5.8
6.2
6.6
7.1
7.5
7.9
8.3
8.7
9.1
9.6
10.0
10.4
10.8
11.2
11.6
12.0
12.5
12.9
13.3
13.7
14.1
14.5
15.0
15.4
15.8
16.2
16.6
17.0
17.4
17.9
18.3
18.7
19.1
19.5
19.9
20.4
20.8
21.2
21.6
22.0
22.4
3.5
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.2
4.5
4.8
5.2
5.5
5.9
6.2
6.6
6.9
7.3
7.6
8.0
8.3
8.7
9.0
9.4
9.7
10.0
10.4
10.7
11.1
11.4
11.8
12.1
12.5
12.8
13.2
13.5
13.9
14.2
14.5
14.9
15.2
15.6
15.9
16.3
16.6
17.0
17.3
17.7
18.0
18.4
18.7
3.6
1.5
1.7
2.0
2.3
2.6
2.9
3.2
3.5
3.8
4.1
4.4
4.7
4.9
5.2
5.5
5.8
6.1
6.4
6.7
7.0
7.3
7.6
7.9
8.1
8.4
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.3
11.6
11.9
12.2
12.5
12.8
13.1
13.4
13.7
14.0
14.3
14.5
14.8
15.1
15.4
15.7
3.7
1.2
1.5
1.7
2.0
2.2
2.5
2.7
3.0
3.2
3.5
3.7
3.9
4.2
4.4
4.7
4.9
5.2
5.4
5.7
5.9
6.2
6.4
6.7
6.9
7.1
7.4
7.6
7.9
8.1
8.4
8.6
8.9
9.1
9.4
9.6
9.9
10.1
10.4
10.6
10.8
11.1
11.3
11.6
11.8
12.1
12.3
12.6
12.8
13.1
13.3
3.8
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
'6.7
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
10.7
11.0
11.2
11.4
3.9
0.9
1.1
1.3
1.5
1.6
1.8
2.0
2.2
2.4
2.5
2.7
2.9
3.1
3.3
3.5
3.6
3.8
4.0
4.2
4.4
4.6
4.7
4.9
5.1
5.3
5.5
5.6
5.8
6.0
6.2
6.4
6.6
6.7
6.9
7.1
7.3
7.5
7.6
7.8
8.0
8.2
8.4
8.6
8.7
8.9
9.1
9.3
9.5
9.7
9.8
11
-------
Table 3. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
0.8
1.0
1.1
1.3
1.4
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.9
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.1
4.3
4.5
4.6
4.8
4.9
5.1
5.3
5.4
5.6
5.7
5.9
6.0
6.2
6.4
6.5
6.7
6.8
7.0
7.2
7.3
7.5
7.6
7.8
8.0
8.1
8.3
8.4
8.6
4.1
0.7
0.8
1.0
1.1
1.3
1.4
1.5
1.7
1.8
2.0
2.1
2.3
2.4
2.5
2.7
2.8
3.0
3.1
3.2
3.4
3.5
3.7
3.8
3.9
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.1
5.2
5.3
5.5
5.6
5.8
5.9
6.1
6.2
6.3
6.5
6.6
6.8
6.9
7.0
7.2
7.3
7.5
7.6
4.2
0.6
0.8
0.9
1.0
1.1
1.3
1.4
1.5
1.6
1.8
1.9
2.0
2.1
2.3
2.4
2.5
2.6
2.8
2.9
3.0
3.2
3.3
3.4
3.5
3.7
3.8
3.9
4.0
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.1
6.2
6.3
6.4
6.6
6.7
6.8
4.3
0.6
0.7
0.8
0.9
1.0
1.1
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.7
5.8
5.9
6.1
6.2
4.4
0.5
0.6
0.7
0.8
0.9
1.0
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.5
5.6
5.7
4.5
0.5
0,6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
4.6
0.5
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.8
4.9
4.7
0.4
Oo5
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.2
4.3
4.4
4.5
4.6
4.7
4.8
0.4
0.5
0.6
0.7
0.7
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.7
1.7
1.8
1.9
2.0
2.1
2.2
2.2
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.9
3.0
3.1
3.1
3.2
3.3
3.4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.1
4.2
4.3
4.4
4.5
4.9
0.4
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.4
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.2
2.2
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.9
3.0
3.0
3.1
3.2
3.3
3.4
3.4
3.5
3.6
3.7
3.7
3.8
3.9
4.0
4.1
4.1
4.2
4.3
12
-------
Table 4. List of Neutral Organic Chemical used to develop
The Fish 96-h LC50 SAR by Veith et al. (1983).
96-h LC50
Chemical (rag/L)
Triethylene glycol
2-Methyl-2 , 4-pentanediol
Methanol
Acetone
Ethanol
2 - ( 2 -Ethoxy ethoxy ) ethanol
2-Propanol
2-Butanone
3-Furanmethanol (static)
Tetrahydrofuran
3 -Methyl-2 -butanone
2-Methyl-l-propanol
Cyclohexanone
3-Pentanone
1-Butanol
3 , 3 -Dimethyl-2 -butanone
2 ' , 3 ' , 4 ' -Trimethoxyacetophenone
2 -Phenoxyethanol
Cyclohexanol
4-Methyl-2-pentanone
t-Butylmethyl ether
Furar.
2 , 2 , 2-Trichloroethanol
Diisopropyl ether
Acetophenone
5-Methly-2-hexanone
1 , 3-Dichlorethane
p-Dimethoxybenzene
l-Fluoro-4 -nitrobenzene
1-Hexanol
1,1,2 -Tr ichloroethane
6-Methyl-5-heptene-2-one
2 ' -Hydroxy-4 ' -methoxyacetophenone
1,1,2, 2-Tetrachloroethane
1,1,2 -Trichlorethylene
2-Octanone
Tetrachloroethane
2 , 6-Dimethoxytoluene
5-Nonanone
2 ' , 4 ' -Dichloroacetophenone
1-Octanol
Di-n-butyl ether
1 , 4-Dichlorobenzene
Benzophenone
1 , 3-Dichlorobenzene
1-Nonanol
69800
10700
28100
8120
14200
26400
10400
3200
508
2160
864
1430
527
1540
1730
87
172
344
704
505
706
61
299
91.7
162
159
118
117
28.4
97.5
81.7
85.7
54.9
20.3
44.1
36
13.5
20.5
31
11.7
13.5
32.5
4.0
1573
7.8
5.7
log
Kow
-1.17
-0.70
-0.66
-0.24
-0.16
-0.08
0.14
0.28
0.32
0.46
0.62
0.74
0.81
0.84
0.88
0.94
1.12
1.16
1.23
1.25
1.30
1.34
1.38
1.56
1.66
1.79
1.79
2.00
2.02
2.03
2.07
2.13
2.14
2.39
2.42
2.46
2.53
2.67
3.00
3.02
3.03
3.08
3.37
3.38
3.38
3.53
13
-------
Table 4. Continued.
96-h LC50
Chemical (ntg/L)
2-Decanone
Pentachloroethane
2 ' , 3 ' , 4 ' -Trichloroacetophenone
p-Nitrophenyl phenyl ether
1-Decanol
Dipentyl ether
3 , 4-Dichlorotoluene
a , a-2 , 6-Tetrachlorotoluene
Diphenyl ether
1,2, 4-Trichlorobenzene
1-Undecanol
Hexachloroethane
1-Dodecanol
7-Tridecanone
1-Tridecanol
Pentachlorobenzene
1,2,3, 4-Tetrachlorobenzene
Hexachlorobenzene
Dioctyl ether
5.7
7.3
2.0
2.7
2.4
3.2
2.91
0.97
4.0
2.9
1.04
1.5
1.01
*
*
*
1.1
*
*
log
Kow
3.54
3.64
3.73
3.97
4.03
4.16
4.22
4.24
4.26
4.28
4.53
4.62
5.00
5.16
5.51
5.71
5.71
6.42
* No Fish mortality in saturated solutions,
14
-------
NEUTRAL ORGANICS
FISH 96-h LC50, Sheepshead Minnow (Mortality)
ESTIMATED TOXICITY: We developed the sheepshead minnow 96-h LC50
values presented in Table 5 from the SAR reported by Zaroogian,
et al. (1985). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Zaroogian, et al. is:
log (1/LC50)= 0.73 log Kow -3.69
LC50 is in micromoles per liter; N=37; Coefficient of
Determination (R2) = 0.656
APPLICATION:
This SAR may be used to estimate the toxicity for the
following classes of neutral organic (solvents, non-reactive,
non-ionizable) compounds:
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic compounds
such as:
1. Aromatic hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
4. Sulfides and di-sulfides
LIMITATIONS:
This SAR applies to chemicals with log Kow values less than
5.0. For chemicals with higher log Kow values, a test duration
of greater than 96 hours may be required for proper expression of
toxicity. If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours.
15
-------
REFERENCE:
Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of
toxicity to marine species with structure activity models
developed to estimate toxicity to freshwater fish. Aquatic
Toxicology, 6:251-270.
16
-------
Table 5. Neutral Organics: Fish 96-h LC50 values (mg/L) based
on a SAR developed by Zaroogian, et al. (1985).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
46
55
64
73
82
91
100
109
119
128
137
146
155
164
173
182
192
201
210
219
228
237
246
255
264
274
283
292
301
310
319
328
337
347
356
365
374
383
392
401
410
420
429
438
447
456
465
474
483
492
1.1
39
46
54
62
69
77
85
93
100
108
116
123
131
139
146
154
162
170
177
185
193
200
208
216
224
231
239
247
254
262
270
278
285
293
301
308
316
324
331
339
347
355
362
370
378
385
393
401
409
416
1.2
33
39
46
52
59
65
72
78
85
91
98
104
111
117
124
130
137
143
150
156
163
169
176
182
189
195
202
209
215
222
228
235
241
248
254
261
267
274
280
287
293
300
306
313
319
326
332
339
345
352
1.3
28
33
39
44
50
55
61
66
72
77
83
88
94
99
105
110
116
121
127
132
138
143
149
154
160
165
171
176
182
187
193
198
204
209
215
220
226
231
237
242
248
253
259
264
270
275
281
286
292
297
1.4
23
28
33
37
42
47
51
56
61
65
70
74
79
84
88
93
98
102
107
112
116
121
126
130
135
140
144
149
154
158
163
168
172
177
182
186
191
196
200
205
210
214
219
223
228
233
237
242
247
251
1.5
20
24
28
31
35
39
43
47
51
55
59
63
67
71
75
79
83
87
91
94
98
102
106
110
114
118
122
126
130
134
138
142
146
150
153
157
161
165
169
173
177
181
185
189
193
197
201
205
209
213
1.6
17
20
23
27
30
33
37
40
43
47
50
53
57
60
63
67
70
73
77
80
83
86
90
93
96
100
103
106
110
113
116
120
123
126
130
133
136
140
143
146
150
153
156
160
163
166
170
173
176
180
1.7
14
17
20
22
25
28
31
34
37
39
42
45
48
51
53
56
59
62
65
67
70
73
76
79
82
84
87
90
93
96
98
101
104
107
110
112
115
118
121
124
127
129
132
135
138
141
143
146
149
152
1.8
12
14
17
19
21
24
26
29
31
33
36
38
40
43
45
48
50
52
55
57
59
62
64
67
69
71
74
76
78
81
83
86
88
90
93
95
97
100
102
105
107
109
112
114
116
119
121
124
126
128
1.9
10
12
14
16
18
20
22
24
26
28
30
32
34
36
38
40
42
44
46
48
50
52
54
56
58
60
62
64
66
68
70
72
74
76
78
80
82
84
86
88
90
92
94
96
98
100
102
104
106
108
17
-------
Table 5. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
8
10
12
14
15
17
19
20
22
24
25
27
29
31
32
34
36
37
39
41
42
44
46
48
49
51
53
54
56
58
59
61
63
65
66
68
70
71
73
75
76
78
80
82
83
85
87
88
90
92
2.1
7
9
10
11
13
14
16
17
19
20
22
23
24
26
27
29
30
32
33
34
36
37
39
40
42
43
45
46
47
49
50
52
53
55
56
57
59
60
62
63
65
66
67
69
70
72
73
75
76
78
2.2
6
7
8
10
11
12
13
15
16
17
18
19
21
22
23
24
25
27
28
29
30
32
33
34
35
36
38
39
40
41
42
44
45
46
47
49
50
51
52
53
55
56
57
58
59
61
62
63
64
66
2.3
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
2.4
4
5
6
7
8
9
10
10
11
12
13
14
15
16
16
17
18
19
20
21
22
23
23
24
25
26
27
28
29
29
30
31
32
33
34
35
36
36
37
38
39
40
41
42
42
43
44
45
46
47
2.5
4
4
5
6
7
7
8
9
10
10
11
12
12
13
14
15
15
16
17
18
18
19
20
21
21
22
23
23
24
25
26
26
27
28
29
29
30
31
32
32
33
34
34
35
36
37
37
38
39
40
2.6
3
4
4
5
6
6
7
7
8
9
9
10
11
11
12
12
13
14
14
15
15
16
17
17
18
19
19
20
20
21
22
22
23
24
24
25
25
26
27
27
28
28
29
30
30
31
32
32
33
33
2.7
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
23
23
24
24
25
25
26
26
27
27
28
28
2.8
2
3
3
4
4
4
5
5
6
6
7
7
8
8
8
9
9
10
10
11
11
12
12
12
13
13
14
14
15
15
15
16
16
17
17
18
18
19
19
19
20
20
21
21
22
22
23
23
23
24
2.9
2
2
3
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
9
9
9
10
10
10
11
11
12
12
12
13
13
13
14
14
15
15
15
16
16
16
17
17
18
18
18
19
19
19
20
20
18
-------
Table 5. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
1.6
1.9
2.2
2.5
2.8
3.2
3.5
3.8
4.1
4.4
4.7
5.1
5.4
5.7
6.0
6.3
6.6
7.0
7.3
7.6
7.9
8.2
8.5
8.9
9.2
9.5
9.8
10.1
10.4
10.8
11.1
11.4
11.7
12.0
12.3
12.6
13.0
13.3
13.6
13.9
14.2
14.5
14.9
15.2
15.5
15.8
16.1
16.4
16.8
17.1
3.1
1.3
1.6
1.9
2.1
2.4
2.7
2.9
3.2
3.5
3.7
4.0
4.3
4.5
4.8
5.1
5.3
5.6
5.9
6.1
6.4
6.7
6.9
7.2
7.5
7.8
8.0
8.3
8.6
8.8
9.1
9.4
9.6
9.9
10.2
10.4
10.7
11.0
11.2
11.5
11.8
12.0
12.3
12.6
12.8
13.1
13.4
13.6
13.9
14.2
14.4
3.2
1.1
1.4
1.6
1.8
2.0
2.3
2.5
2.7
2.9
3.2
3.4
3.6
3.8
4.1
4.3
4.5
4.7
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6.6
6.8
7.0
7.2
7.5
7.7
7.9
8.1
8.4
8.6
8.8
9.0
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.1
11.3
11.5
11.7
12.0
12.2
3.3
1.0
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.2
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.5
9.7
9.9
10.1
10.3
3.4
0.8
1.0
1.1
1.3
1.5
1.6
1.8
1.9
2.1
2.3
2.4
2.6
2.7
2.9
3.1
3.2
3.4
3.6
3.7
3.9
4.0
4.2
4.4
4.5
4.7
4.8
5.0
5.2
5.3
5.5
5.7
5.8
6.0
6.1
6.3
6.5
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.7
7.9
8.1
8.2
8.4
8.6
8.7
3.5
0.7
0.8
1.0
1.1
1.2
1.4
1.5
1.6
1.8
1.9
2.0
2.2
2.3
2.5
2.6
2.7
2.9
3.0
3.1
3.3
3.4
3.5
3.7
3.8
4.0
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.0
5.2
5.3
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.6
6.7
6.8
7.0
7.1
7.2
7.4
3.6
0.6
0.7
0.8
0.9
1.0
1.2
1.3
1.4
1.5
1.6
1.7
1.8
2.0
2.1
2.2
2.3
2.4
2.5
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.5
3.6
3.7
3.8
3.9
4.0
4.2
4.3
4.4
4.5
4.6
4.7
4.8
5.0
5.1
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.0
6.1
6.2
3.7
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
3.8
0.4
0.5
0.6
0.7
0.7
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.1
2.2
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.9
3.0
3.0
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.9
4.0
4.0
4.1
4.2
4.3
4.4
4.5
3.9
0.3
0.4
0.5
0.6
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.3
1.4
1.5
1.5
1.6
1.7
1.7
1.8
1.9
2.0
2.0
2.1
2.2
2.2
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.1
3.2
3.3
3.3
3.4
3.5
3.6
3.6
3.7
3.8
19
-------
Table 5. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm
4.0
0.29
0.35
0.41
0.47
0.53
0.59
0.65
0.71
0.77
0.82
0.88
0.94
1.00
1.06
1.12
1.18
1 = 24
1.30
1.35
1.41
1.47
1.53
1.59
1.65
1.71
1.77
1.83
1.88
1.94
2.00
2.06
2.12
2.18
2.24
2.30
2.36
2.41
2.47
2.53
2.59
2.65
2.71
2.77
2.83
2.89
2.94
3.00
3.06
3.12
3.18
4.1
0.25
0.30
0.35
0,40
0.45
0.50
0.55
0.60
0.65
0.70
0.75
0.80
0.85
0.90
0.95
1.00
1.05
1.10
1.14
1.19
1.24
1.29
1.34
1.39
1.44
1.49
1.54
1.59
1.64
1.69
1.74
1.79
1.84
1.89
1.94
1.99
2.04
2.09
2.14
2.19
2.24
2.29
2.34
2.39
2.44
2.49
2.54
2.59
2.64
2.69
of Octanol/Water Partition Coefficient (Kow)
4.2
0.21
0.25
0.29
0.34
0.38
0.42
0.46
0.50
0.55
0.59
0.63
0.67
0.72
0.76
0.80
0.84
0.88
.0.93
0.97
1.01
1.05
1.09
1.14
1.18
1.22
1.26
1.30
1.35
1.39
1.43
1.47
1.51
1.56
1.60
1.64
1.68
1.72
1.77
1.81
1.85
1.89
1.94
1.98
2.02
2.06
2.10
2.15
2.19
2.23
2.27
4.3
0.18
0.21
0.25
0.28
0.32
0.36
0.39
0.43
0.46
0.50
0.53
0.57
0.60
0.64
0.68
0.71
0.75
0.78
0.82
0.85
0.89
0.92
0.96
1.00
1.03
1.07
1.10
1.14
1.17
1.21
1.24
1.28
1.32
1.35
1.39
1.42
1.46
1.49
1.53
1.56
1.60
1.64
1.67
1.71
1.74
1.78
1.81
1.85
1.88
1.92
4.4
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.36
0.39
0.42
0.45
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.69
0.72
0.75
0.78
0.81
0.84
0.87
0.90
0.93
0.96
0.99
1.02
1.05
1.08
1.11
1.14
1.17
1.20
1.23
1.26
1.29
1.32
1.35
1.38
1.41
1.44
1.47
1.50
1.53
1.56
1.59
1.62
4.5
0.13
0.15
0.18
0.20
0.23
0.25
0.28
0.30
0.33
0.36
0.38
0.41
0.43
0.46
0.48
0.51
0.53
0.56
0.58
0.61
0.64
0.66
0.69
0.71
0.74
0.76
0.79
0.81
0.84
0.86
0.89
0.91
0.94
0.97
0.99
1.02
1.04
1.07
1.09
1.12
1.14
1.17
1.19
1.22
1.25
1.27
1.30
1.32
1.35
1.37
4.6
0.11
0.13
0.15
0.17
0.19
0.21
0.24
0.26
0.28
0.30
0.32
0.34
0.37
0.39
0.41
0.43
0.45
Oc47
0.49
0.52
0.54
0.56
0.58
0.60
0.62
0.64
0.67
0.69
0.71
0.73
0.75
0.77
0.79
0.82
0.84
0.86
0.88
0.90
0.92
0.95
0.97
0.99
1.01
1.03
1.05
1.07
1.10
1.12
1.14
1.16
4.7
0.09
0.11
0.13
0.15
0.16
0.18
0.20
0.22
0.24
0.25
0.27
0.29
0.31
0.33
0.34
0.36
0.38
0.40
0.42
0.44
0.45
0.47
0.49
0.51
0.53
0.54
0.56
0.58
0.60
0.62
0.64
0.65
0.67
0.69
0.71
0.73
0.74
0.76
0.78
0.80
0.82
0.84
0.85
0.87
0.89
0.91
0.93
0.94
0.96
0.98
4.8
0.08
0.09
0.11
0.12
0.14
0.15
0.17
0.18
0.20
0.21
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.37
0.38
0.40
0.41
0.43
0.45
0.46
0.48
0.49
0.51
0.52
0.54
0.55
0.57
0.58
0.60
0.61
0.63
0.64
0.66
0.68
0.69
0.71
0.72
0.74
0.75
0.77
0.78
0.80
0.81
0.83
4.9
0.06
0.08
0.09
0.10
0.12
0.13
0.14
0.16
0.17
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.27
0.29
0.30
0.31
0.32
0.34
0.35
0.36
0.38
0.39
0.40
0.42
0.43
0.44
0.45
0.47
0.48
0.49
0.51
0.52
0.53
0.54
0.56
0.57
0.58
0.60
0.61
0.62
0.64
0.65
0.66
0.67
0.69
0.70
20
-------
Table 6. List of Chemicals used by Zaroogian et al. (1985) to
develop the Sheepshead Minnow 96-h LC50 SAR.
Chemical
Methylene chloride
Diethyl phthalate
1 , 1-Dichloroethylene
2 , 4-Dinitrophenol
Dimethyl phthalate
Nitrobenzene
1,1,1,2,2, 2-Hexachloroethane
4-Nitrophenol
1,3, -Dichloropropene
2 , 3-Dinitrotoluene
2,4, 6-Trinitrophenol
Bromoform
4-Chlorophenol
1,1,2,2 -Tetrachloroethane
1,1, 1-Trichloroethane
1,1,1,2, 2-Pentachloroethane
Diazinon
1,4, -Dichlorobenzene
1,2, -Dichlorobenzene
1,3, -Dichlorobenzene
2,4, 5-Trichlorophenol
Hexachlorobutadiene
Chlorobenzene
Disulfoton
Lindane
Dibenzofuran
Diphenyly ether
Dieldrin
1,2,4, -Trichlorobenzene
1,2,3, 5-Tetrachlorobenzene
1,2,4, 5-Tetrachlorobenzene
Methoxychlor
Chloropyrifos
Heptachlor
Kepone
Fenvalerate
Parmethrin
96-h LC50
(mg/L)
322.895
29.979
249.174
28.515
57.310
58.924
1.380
26.507
1.759
2.293
128.838
17.893
5.359
11.883
70.015
113.762
1.457
7.200
9.491
7.715
1.681
0.545
9.804
0.739
0.801
1.761
2.350
0.010
20.833
3.666
0.784
0.049
0.881
0.004
0.693
0.004
0.068
log
Kow
1.25
1.40
1.48
1.53
1.61
1.83
1.91
1.91
1.98
1.98
2.03
2.30
2.35
2.39
2.47
2.89
3.14
3.38
3.40
3.44
3.72
3.74
3.79
3.81
3.89
4.10
4.21
4.31
4.32
4.46
4.67
4.68
4.82
5.44
6.08
6.20
6.50
21
-------
NEUTRAL ORGANICS
FISH 14-day LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 14-d LC50 values
presented in Table 7 from the SAR reported by Konemann,
(1981). To find the toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Konemann is:
log (1/LC50) = 0.871 log Kow - 4.87
LC50 is in micromoles per liter; N=50; Coefficient of
Determination (R2)=0.976
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of neutral organic (non-reactive,
non-ionizable) compounds:
1. Aromatic hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
4. Alcohols
5. Ketones
6. Ethers
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic
compounds, such as:
1. Alkyl halides
2. Aryl halides
3. Sulfides and di-sulfides
For reactive compounds (i.e., compounds which show
excess toxicity) whose log Kow is greater than 5.0, such as:
1. Esters
2. Acrylates
3. Methacrylates
4. Substituted benzotriazoles
LIMITATIONS:
If the toxicity values obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would be not be expected in
saturated solution during exposure period of 14 days.
This SAR does not apply to chemicals with log Kow values
greater than 8.0. For chemicals with higher log Kow values, no
adverse effects are expected in a saturated solution.
23
-------
REFERENCE:
Konemann H. 1981. Quantitative structure-activity relationships
in fish toxicity studies. Part 1: Relationship for 50 industrial
pollutants. Toxicology 19(3): 209-221.
24
-------
Table 7. Neutral Organics: Fish 14-d LC50 values (mg/L) based on
a SAR developed by Konemann, (1981).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
499
599
698
798
898
998
1097
1197
1297
1397
1497
1596
1696
1796
1896
1995
2095
2195
2295
2394
2494
2594
2694
2794
2893
2993
3093
3193
3292
3392
3492
3592
3691
3791
3891
3991
4091
4190
4290
4390
4490
4589
4689
4789
4889
4988
5088
5188
5288
5388
1.1
408
490
571
653
735
816
898
980
1061
1143
1225
1306
1388
1470
1551
1633
1714
1796
1878
1959
2041
2123
2204
2286
2368
2449
2531
2612
2694
2776
2857
2939
3021
3102
3184
3266
3347
3429
3510
3592
3674
3755
3837
3919
4000
4082
4164
4245
4327
4409
1.2
334
401
468
534
601
668
735
802
868
935
1002
1069
1136
1202
1269
1336
1403
1470
1536
1603
1670
1737
1804
1870
1937
2004
2071
2138
2205
2271
2338
2405
2472
2539
2605
2672
2739
2806
2873
2939
3006
3073
3140
3207
3273
3340
3407
3474
3541
3607
1.3
273
328
383
437
492
547
601
656
711
765
820
875
929
984
1039
1093
1148
1203
1257
1312
1367 .
1421
1476
1531
1585
1640
1695
1749
1804
1859
1913
1968
2023
2077
2132
2187
2241
2296
2351
2405
2460
2515
2569
2624
2679
2733
2788
2843
2897
2952
1.4
224
268
313
358
403
447
492
537
581
626
671
716
760
805
850
895
939
984
1029
1074
1118
1163
1208
1252
1297
1342
1387
1431
1476
1521
1566
1610
1655
1700
1744
1789
1834
1879
1923
1968
2013
2058
2102
2147
2192
2236
2281
2326
2371
2415
1.5
183
220
256
293
329
366
403
439
476
512
549
586
622
659
695
732
769
805
842
878
915
952
988
1025
1061
1098
1135
1171
1208
1244
1281
1318
1354
1391
1427
1464
1501
1537
1574
1610
1647
1684
1720
1757
1793
1830
1867
1903
1940
1976
1.6
150
180
210
240
270
300
329
359
389
419
449
479
509
539
569
599
629
659
689
719
749
779
809
839
869
899
928
958
988
1018
1048
1078
1108
1138
1168
1198
1228
1258
1288
1318
1348
1378
1408
1438
1468
1498
1527
1557
1587
1617
1.7
123
147
172
196
221
245
270
294
319
343
368
392
417
441
466
490
515
539
564
588
613
637
662
686
711
735
760
784
809
833
858
882
907
931
956
980
1005
1029
1054
1078
1103
1127
1152
1176
1201
1225
1250
1274
1299
1323
1.8
100
120
140
160
180
201
221
241
261
281
301
321
341
361
381
401
421
441
461
481
501
521
541
562
582
602
622
642
662
682
702
722
742
762
782
802
822
842
862
882
902
922
943
963
983
1003
1023
1043
1063
1083
1.9
82
98
115
131
148
164
181
197
213
230
246
263
279
295
312
328
345
361
377
394
410
427
443
459
476
492
509
525
542
558
574
591
607
624
640
656
673
689
706
722
738
755
771
788
804
820
837
853
870
886
25
-------
Table 7. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient -^Ow)
2.0
67
81
94
107
121
134
148
161
175
188
201
215
228
242
255
269
282
295
309
322
336
349
363
376
389
403
416
430
443
457
470
483
497
510
524
537
551
564
577
591
604
618
631
645
658
671
685
698
712
725
2.1
55
66
77
88
99
110
121
132
143
154
165
176
187
198
209
220
231
242
253
264
275
286
297
305
319
330
341
352
363
374
385
396
407
418
429
439
450
461
472
483
494
505
516
527
538
549
560
571
582
593
2.2
45
54
63
72
81
90
99
108
117
126
135
144
153
162
171
180
189
198
207
216
225
234
243
252
261
270
279
288
297
306
315
324
333
342
351
360
369
378
387
396
405
414
423
432
441
450
459
468
477
486
2.3
37
44
51
59
66
74
81
88
96
103
110
118
125
132
140
147
154
162
169
177
184
191
199
206
213
221
228
235
243
250
257
265
272
280
287
294
302
309
316
324
331
338
346
353
360
368
375
383
390
397
2.4
30
36
42
48
54
60
66
72
78
84
90
96
102
108
114
120
126
132
138
144
151
157
163
169
175
181
187
193
199
205
211
217
223
229
235
241
247
253
259
265
271
277
283
289
295
301
307
313
319
325
2.5
25
30
34
39
44
49
54
59
64
69
74
79
84
89
94
99
103
108
113
118
123
128
133
138
143
148
153
158
163
167
172
177
182
187
192
197
202
207
212
217
222
227
232
236
241
246
251
256
261
266
2.6
20
24
28
32
36
40
44
48
52
56
60
64
69
73
77
81
85
89
93
97
101
105
109
113
117
121
125
129
133
137
141
145
149
153
157
161
165
169
173
177
181
185
189
193
198
202
206
210
214
218
2.7
16
20
23
26
30
33
36
40
43
46
49
53
56
59
63
66
69
73
76
79
82
86
89
92
96
99
102
106
109
112
115
119
122
125
129
132
135
139
142
145
148
152
155
158
162
165
168
172
175
178
2.8
13
16
19
22
24
27
30
32
35
38
40
43
46
49
51
54
57
59
62
65
67
70
73
76
78
81
84
86
89
92
94
97
100
103
105
108
111
113
116
119
121
124
127
130
132
135
138
140
143
146
2.9
11
13
15
18
20
22
24
27
29
31
33
35
38
40
42
44
46
49
51
53
55
57
60
62
64
66
68
71
73
75
77
80
82
84
86
88
91
93
95
97
99
102
104
106
108
110
113
115
117
119
26
-------
Table 7. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3
9
10
12
14
16
18
19
21
23
25
27
28
30
32
34
36
38
39
41
43
45
47
48
50
52
54
56
57
59
61
63
65
66
68
70
72
74
75
77
79
81
83
84
86
88
90
92
94
95
97
.0
.0
.8
.7
.5
.3
.1
.9
.7
.5
.3
.1
.9
.7
.5
.3
.1
.0
.8
.6
.4
.2
.0
.8
.6
.4
.2
.0
.8
.6
.4
.3
.1
.9
.7
.5
.3
.1
.9
.7
.5
.3
.1
.9
.7
.6
.4
.2
.0
.8
.6
3.1
7.4
8.9
10.4
11.8
13.3
14.8
16.3
17.7
19.2
20.7
22.2
23.7
25.1
26.6
28.1
29.6
31.1
32.5
34.0
35.5
37.0
38.4
39.9
41.4
42.9
44.4
45.8
47.3
48.8
50.3
51.8
53.2
54.7
56.2
57.7
59.2
60.6
62.1
63.6
65.1
66.5
68.0
69.5
71.0
72.5
73.9
75.4
76.9
78.4
79.9
3.2
6.1
7.3
8.5
9.7
10.9
12.1
13.3
14.5
15.7
16.9
18.2
19.4
20.6
21.8
23.0
24.2
25.4
26.6
27.8
29.0
30.3
31.5
32.7
33.9
35.1
36.3
37.5
38.7
39.9
41.1
42.4
43.6
44.8
46.0
47.2
48.4
49.6
50.8
52.0
53.2
54.5
55.7
56.9
58.1
59.3
60.5
61.7
62.9
64.1
65.3
3.3
5.0
5.9
6.9
7.9
8.9
9.9
10.9
11.9
12.9
13.9
14.9
15.8
16.8
17.8
18.8
19.8
20.8
21.8
22.8
23.8
24.8
25.7
26.7
27.7
28.7
29.7
30.7
31.7
32.7
33.7
34.7
35.6
36.6
37.6
38.6
39.6
40.6
41.6
42.6
43.6
44.6
45.5
46.5
47.5
48.5
49.5
50.5
51.5
52.5
53.5
3.4
4.1
4.9
5.7
6.5
7.3
8.1
8.9
9.7
10.5
11.3
12.2
13.0
13.8
14.6
15.4
16.2
17.0
17.8
18.6
19.4
20.3
21.1
21.9
22.7
23.5
24.3
25.1
25.9
26.7
27.5
28.4
29.2
30.0
30.8
31.6
32.4
33.2
34.0
34.8
35.6
36.5
37.3
38.1
38.9
39.7
40.5
41.3
42.1
42.9
43.8
3.5
3.3
4.0
4.6
5.3
6.0
6.6
7.3
8.0
8.6
9.3
9.9
10.6
11.3
11.9
12.6
13.3
13.9
14.6
15.2
15.9
16.6
17.2
17.9
18.6
19.2
19.9
20.6
21.2
21.9
22.5
23.2
23.9
24.5
25.2
25.9
26.5
27.2
27.8
28.5
29.2
29.8
30.5
31.2
31.8
32.5
33.1
33.8
34.5
35.1
35.8
3.6
2.7
3.3
3.8
4.3
4.9
5.4
6.0
6.5
7.1
7.6
8.1
8.7
9.2
9.8
10.3
10.8
11.4
11.9
12.5
13.0
13.6
14.1
14.6
15.2
15.7
16.3
16.8
17.4
17.9
18.4
19.0
19.5
20.1
20.6
21.2
21.7
22.2
22.8
23.3
23.9
24.4
25.0
25.5
26.0
26.6
27.1
27.7
28.2
28.8
29.3
3.7
2.2
2.7
3.1
3.6
4.0
4.4
4.9
5.3
5.8
6.2
6.7
7.1
7.5
8.0
8.4
8.9
9.3
9.8
10.2
10.7
11.1
11.5
12.0
12.4
12.9
13.3
13.8
14.2
14.6
15.1
15.5
16.0
16.4
16.9
17.3
17.8
18.2
18.6
19.1
19.5
20.0
20.4
20.9
21.3
21.8
22.2
22.6
23.1
23.5
24.0
3.8
1.8
2.2
2.5
2.9
3.3
3.6
4.0
4.4
4.7
5.1
5.4
5.8
6.2
6.5
6.9
7.3
7.6
8.0
8.4
8.7
9.1
9.4
9.8
10.2
10.5
10.9
11.3
11.6
12.0
12.4
12.7
13.1
13.4
13.8
14.2
14.5
14.9
15.3
15.6
16.0
16.3
16.7
17.1
17.4
17.8
18.2
18.5
18.9
19.3
19.6
3.9
1.5
1.8
2.1
2.4
2.7
3.0
3.3
3.6
3.9
4.2
4.5
4.8
5.1
5.4
5.6
5.9
6.2
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.6
8.9
9.2
9.5
9.8
10.1
10.4
10.7
11.0
11.3
11.6
11.9
12.2
12.5
12.8
13.1
13.4
13.7
14.0
14.3
14.6
14.9
15.2
15.5
15.8
16.1
27
-------
Table 7. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
1.2
1.5
1.7
1.9
2.2
2.4
2.7
2.9
3.2
3.4
3.6
3.9
4.1
4.4
4.6
4.9
5.1
5.4
5.6
5.8
6.1
6.3
6.6
6.8
7.1
7.3
7.5
7.8
8.0
8,3
8.5
8.8
9.0
9.2
9.5
9.7
10.0
10.2
10.5
10.7
10.9
11.2
11.4
11.7
11.9
12.2
12.4
12.6
12.9
13.1
4.1
1.0
1.2
1.4
1.6
1.8
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.1
10.3
10.5
10.7
4.2
0.8
1.0
1.1
1.3
1.5
1.6
1.8
2.0
2.1
2.3
2.4
2.6
2.8
2.9
3.1
3.3
3.4
3.6
3.7
3.9
4.1
4.2
4.4
4.6
4.7
4.9
5.0
5.2
5.4
5.5
5.7
5.9
6.0
6.2
6.4
6.5
6.7
6.8
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.1
8.3
8.5
8.6
8.8
4.3
0.7
0.8
0.9
1.1
1.2
1.3
1.5
1.6
1.7
1.9
2.0
2.1
2.3
2.4
2.5
2.7
2.8
2.9
3.1
3.2
3.3
3.5
3.6
3.7
3.9
4.0
4.1
4.3
4.4
4.5
4.7
4.8
4.9
5.1
5.2
5.3
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.5
6.7
6.8
6.9
7.1
7.2
4.4
0.5
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.5
5.6
5.7
5.8
5.9
4.5
0.4
0.5
0.6
0,7
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.6
4.7
4.8
4.6
0.4
0.4
0.5
0.6
0.7
0.7
0.8
0.9
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.0
2.1
2.2
2.3
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.8
2.9
3.0
3.1
3.1
3.2
3.3
3.4
3.4
3.5
3.6
3.7
3.7
3.8
3.9
3.9
4.7
0.3
0.4
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.1
1.2
1.3
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.0
2.1
2.2
2.2
2.3
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.0
3.1
3.2
3.2
4.8
0.2
0.3
0.3
0.4
0.4
0.5
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.7
1.7
1.8
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.2
2.2
2.2
2.3
2.3
2.4
2.4
2.5
2.5
2.6
2.6
4.9
0.2
0.2
0.3
0.3
0.4
0.4
0.4
0.5
0.5
0.6
0.6
0.6
0.7
0.7
0.8
0.8
0.8
0.9
0.9
1.0
1.0
1.0
1.1
1.1
1.2
1.2
1.2
1.3
1.3
1.4
1.4
1.4
1.5
1.5
1.6
1.6
1.6
1.7
1.7
1.8
1.8
1.8
1.9
1.9
2.0
2.0
2.0
2.1
2.1
2.2
28
-------
Table 7. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/W^ter Partition Coefficient (Kow)
5
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
.0
16
20
23
26
29
33
36
39
43
46
49
52
56
59
62
65
69
72
75
79
82
85
88
92
95
98
01
05
08
11
15
18
21
24
28
31
34
37
41
44
47
51
54
57
60
64
67
70
73
77
5.1
0.13
0.16
0.19
0.21
0.24
0.27
0.29
0.32
0.35
0.37
0.40
0.43
0.46
0.48
0.51
0.54
0.56
0.59
0.62
0.64
0.67
0.70
0.72
0.75
0.78
0.80
0.83
0.86
0.88
0.91
0.94
0.96
0.99
1.02
1.04
1.07
1.10
1.12
1.15
1.18
1.21
1.23
1.26
1.29
1.31
1.34
1.37
1.39
1.42
1.45
5.2
0.11
0.13
0.15
0.18
0.20
0.22
0.24
0.26
0.28
0.31
0.33
0.35
0.37
0.39
0.42
0.44
0.46
0.48
0.50
0.53
0.55
0.57
0.59
0.61
0.64
0.66
0.68
0.70
0.72
0.75
0.77
0.79
0.81
0.83
0.85
0.88
0.90
0.92
0.94
0.96
0.99
1.01
1.03
1.05
1.07
1.10
1.12
1.14
1.16
1.18
5.3
0.09
0.11
0.13
0.14
0.16
0.18
0.20
0.22
0.23
0.25
0.27
0.29
0.30
0.32
0.34
0.36
0.38
0.39
0.41
0.43
0.45
0.47
0.48
0.50
0.52
0.54
0.56
0.57
0.59
0.61
0.63
0.65
0.66
0.68
0.70
0.72
0.74
0.75
0.77
0.79
0.81
0.82
0.84
0.86
0.88
0.90
0.91
0.93
0.95
0.97
5.4
0.07
0.09
0.10
0.12
0.13
0.15
0.16
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.37
0.38
0.40
0.41
0.43
0.44
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.57
0.59
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.70
0.72
0.73
0.75
0.76
0.78
0.79
5.5
0.06
0.07
0.08
0.10
0.11
0.12
0.13
0.14
0.16
0.17
0.18
0.19
0.20
0.22
0.23
0.24
0.25
0.26
0.28
0.29
0.30
0.31
0.32
0.34
0.35
0.36
0.37
0.38
0.40
0.41
0.42
0.43
0.44
0.46
0.47
0.48
0.49
0.50
0.52
0.53
0.54
0.55
0.56
0.58
0.59
0.60
0.61
0.62
0.64
0.65
5.6
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
5.7
0.04
0.05
0.06
0.06
0.07
0.08
0.09
0.10
0.10
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.18
0.18
0.19
0.20
0.21
0.22
0.23
0.23
0.24
0.25
0.26
0.27
0.27
0.28
0.29
0.30
0.31
0.31
0.32
0.33
0.34
0.35
0.35
0.36
0.37
0.38
0.39
0.39
0.40
0.41
0.42
0.43
0.43
5.8
0.03
0.04
0.05
0.05
0.06
0.07
0.07
0.08
0.09
0.09
0.10
0.11
0.11
0.12
0.13
0.13
0.14
0.14
0.15
0.16
0.16
0.17
0.18
0.18
0.19
0.20
0.20
0.21
0.22
0.22
0.23
0.24
0.24
0.25
0.26
0.26
0.27
0.28
0.28
0.29
0.30
0.30
0.31
0.32
0.32
0.33
0.34
0.34
0.35
0.36
5.9
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.06
0.07
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.25
0.25
0.26
0.26
0.27
0.27
0.28
0.29
0.29
29
-------
Table 7. Continued.
Logarithm of totanol/Water Partition Coefficient (Kow)
Mol.
Weight 6.0 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9
50T0227018T015Tol2ToIO.008.007.005.004.004
60 .026 .022 .018 .014 .012 .010 .008 .006 .005 .004
70 .031 .025 .021 .017 .014 .011 .009 .008 .006 .005
80 .035 .029 .024 .019 .016 .013 .011 .009 .007 .006
90 .040 .032 .027 .022 .018 .015 .012 .010 .008 .007
100 .044 .036 .029 .024 .020 .016 .013 .011 .009 .007
110 .048 .040 .032 .027 .022 .018 .015 .012 .010 .008
120 .053 .043 .035 .029 .024 .019 .016 .013 .011 .009
130 .057 .047 .038 .031 .026 .021 .017 .014 .012 .009
140 .062 .050 .041 .034 .028 .023 .019 .015 .012 .010
150 .066 .054 .044 .036 .030 .024 .020 .016 .013 .011
160 .070 .058 .047 .039 .032 .026 .021 .017 .014 .012
170 .075 .061 .050 .041 .034 .027 .022 .018 .015 .012
180 .079 .065 .053 .043 .036 .029 .024 .019 .016 .013
190 .084 .068 .056 .046 .038 .031 .025 .021 .017 .014
200 .088 .072 .059 .048 .040 .032 .026 .022 .018 .014
210 .093 .076 .062 .051 .041 .034 .028 .023 .019 .015
220 .097 .079 .065 .053 .043 .036 .029 .024 .019 .016
230 .101 .083 .068 .056 .045 .037 .030 .025 .020 .017
240 .106 .087 .071 .058 .047 .039 .032 .026 .021 .017
250 .110 .090 .074 .060 .049 .040 .033 .027 .022 .018
260 .115 .094 .077 .063 .051 .042 .034 .028 .023 .019
270 .119 .097 .080 .065 .053 .044 .036 .029 .024 .020
280 .123 .101 .083 .068 .055 .045 .037 .030 .025 .020
290 .128 .105 .086 .070 .057 .047 .038 .031 .026 .021
300 .132 .108 .088 .072 .059 .048 .040 .032 .027 .022
310 .137 .112 .091 .075 .061 .050 .041 .034 .027 .022
320 .141 .115 .094 .077 .063 .052 .042 .035 .028 .023
330 .145 .119 .097 .080 .065 .053 .044 .036 .029 .024
340 .150 .123 .100 .082 .067 .055 .045 .037 .030 .025
350 .154 .126 .103 .084 .069 .057 .046 .038 .031 .025
360 .159 .130 .106 .087 .071 .058 .048 .039 .032 .026
370 .163 .133 .109 .089 .073 .060 .049 .040 .033 .027
380 .167 .137 .112 .092 .075 .061 .050 .041 .034 .028
390 .172 .141 .115 .094 .077 .063 .052 .042 .035 .028
400 .176 .144 .118 .097 .079 .065 .053 .043 .035 .029
410 .181 .148 .121 .099 .081 .066 .054 .044 .036 .030
420 .185 .151 .124 .101 .083 .068 .056 .045 .037 .030
430 .189 .155 .127 .104 .085 .069 .057 .047 .038 .031
440 .194 .159 .130 .106 .087 .071 .058 .048 .039 .032
450 .198 .162 .133 .109 .089 .073 .060 .049 .040 .033
460 .203 .166 .136 .111 .091 .074 .061 .050 .041 .033
470 .207 .169 .139 .113 .093 .076 .062 .051 .042 .034
480 .211 .173 .142 .116 .095 .078 .063 .052 .043 .035
490 .216 .177 .145 .118 .097 .079 .065 .053 .043 .036
500 .220 .180 .147 .121 .099 .081 .066 .054 .044 .036
510 .225 .184 .150 .123 .101 .082 .067 .055 .045 .037
520 .229 .187 .153 .126 .103 .084 .069 .056 .046 .038
530 .233 .191 .156 .128 .105 .086 .070 .057 .047 .038
540 .238 .195 .159 .130 .107 .087 .071 .058 .048 .039
30
-------
Table 7. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight
7.0
7.1 7.2
7.3
7.4
7.5 7.6
7.7
7.8
7.9
50 .003 .002 .002 .002 .001
60 .004 .003 .002 .002 .002
70 .004 .003 .003 .002 .002
80 .005 .004 .003 .003 .002
90 .005 .004 .004 .003 .002
100 .006 .005 .004 .003 .003
110 .007 .005 .004 .004 .003
120 .007 .006 .005 .004 .003
130 .008 .006 .005 .004 .003
140 .008 .007 .006 .005 .004
150 .009 .007 .006 .005 .004
160 .009 .008 .006 .005 .004
170 .010 .008 .007 .006 .005
180 .011 .009 .007 .006 .005
190 .011 .009 .008 .006 .005
200 .012 .010 .008 .006 .005
210 .012 .010 .008 .007 .006
220 .013 .011 .009 .007 .006
230 .014 .011 .009 .007 .006
240 .014 .012 .010 .008 .006
250 .015 .012 .010 .008 .007
260 .015 .013 .010 .008 .007
270 .016 .013 .011 .009 .007
280 .017 .014 .011 .009 .007
290 .017 .014 .012 .009 .008
300 .018 .015 .012 .010 .008
310 .018 .015 .012 .010 .008
320 .019 .016 .013 .010 .009
330 .020 .016 .013 .011 .009
340 .020 .016 .013 .011 .009
350 .021 .017 .014 .011 .009
360 .021 .017 .014 .012 .010
370 .022 .018 .015 .012 .010
380 .023 .018 .015 .012 .010
390 .023 .019 .015 .013 .010
400 .024 .019 .016 .013 .011
410 .024 .020 .016 .013 .011
420 .025 .020 .017 .014 .011
430 .025 .021 .017 .014 .011
440 .026 .021 .017 .014 .012
450 .027 .022 .018 .015 .012
460 .027 .022 .018 .015 .012
470 .028 .023 .019 .015 .012
480 .028 .023 .019 .016 .013
490 .029 .024 .019 .016 .013
500 .030 .024 .020 .016 .013
510 .030 .025 .020 .017 .014
520 .031 .025 .021 .017 .014
530 .031 .026 .021 .017 .014
540 .032 .026 .021 .018 .014
.001 .001 .001 .001 .000
.001 .001 .001 .001 .001
.002 .001 .001 .001 .001
.002 .001 .001 .001 .001
.002 .002 .001 .001 .001
.002 .002 .001 .001 .001
.002 .002 .002 .001 .001
.003 .002 .002 .001 .001
.003 .002 .002 .002 .001
.003 .002 .002 .002 .001
.003 .003 .002 .002 .001
.003 .003 .002 .002 .002
.004 .003 .002 .002 .002
.004 .003 .003 .002 .002
.004 .003 .003 .002 .002
.004 .004 .003 .002 .002
.005 .004 .003 .003 .002
.005 .004 .003 .003 .002
.005 .004 .003 .003 .002
.005 .004 .003 .003 .002
.005 .004 .004 .003 .002
.006 .005 .004 .003 .003
.006 .005 .004 .003 .003
.006 .005 .004 .003 .003
.006 .005 .004 .003 .003
.007 .005 .004 .004 .003
.007 .006 .005 .004 .003
.007 .006 .005 .004 .003
.007 .006 .005 .004 .003
.007 .006 .005 .004 .003
.008 .006 .005 .004 .003
.008 .006 .005 .004 .004
.008 .007 .005 .004 .004
.008 .007 .006 .005 .004
.008 .007 .006 .005 .004
.009 .007 .006 .005 .004
.009 .007 .006 .005 .004
.009 .007 .006 .005 .004
.009 .008 .006 .005 .004
.010 .008 .006 .005 .004
.010 .008 .007 .005 .004
.010 .008 .007 .005 .004
.010 .008 .007 .006 .005
.010 .009 .007 .006 .005
.011 .009 .007 .006 .005
.011 .009 .007 .006 .005
.011 .009 .007 .006 .005
.011 .009 .008 .006 .005
.012 .009 .008 .006 .005
.012 .010 .008 .006 .005
31
-------
Table 8. List of Neutral Organic Chemicals used to develop the
Fish 14-d LC50 SAR by Konemann, (1981).
Chemical
Ethanediol (ethyleneglycol)
Digol (diethyleneglycol)
Trigol (triethyleneglycol)
2 -Methoxyethanol
Acetone
Ethanol
2-Ethoxyethanol
Propanol-2
2 -Isopropoxyethanol
2-Methylpropanol-2
2 -Butoxyethanol
Diethylether
Butyldigol
Butyltrigol
Pentanol-3
Dichloromethane
1 , 3 -Dichloropropane
1 , 2 -Dichloroethane
2,2' -Dichlorodiethylether
1 , 1-Dichloroethane
Chloroform
trans-1 , 4-Dichloro-2-butene
Benzene
1 , 2 -Dichloropropane
Trichloreethane
1-Chlorobutane
1,1,2 -Tr ichloroethane
2 , 4-Dichloroaniline
1,1, 1-Trichloroethane
Toluene
2 , 3-dichloro-l-propane
1,2, 3-Trichloropropane
1 , 5-Dichloropentane
Tetrachloromethane
Monochlorobenzene
alpha , alpha ' -Dichloro-m-xylene
Tetrachloroethane
1,1,2, 2 -Tetrachloroethane
o-Xylene
m-Xylene
p-Xylene
Cyclohexane
4-Chlorotoluene
3 -Chlorotoluene
1 , 2-Dichlorobenzene
1 , 3-Dichlorobenzene
1 , 4-Dichlorobenzene
14-d LC50
(mg/L)
49303.000
61065.000
62601.000
17433.000
6368.000
11051.000
16399.000
7061.000
5467.000
3547.000
983.000
2137.000
1148.000
197.000
989.000
294.000
83.800
106.000
54.400
202.000
102.000
39.500
63.500
115.000
55.600
96.900
94.400
11.700
133.000
68.300
11.100
41.600
11.200
67.100
19.100
0.120
18.000
36.700
35.200
37.700
35.200
84.200
5.900
18.300
5.800
7.400
4.000
log
KQW
-1.35
-1.30
-1.24
-0.74
-0.30
-0.26
-0.21
0.15
0.20
0.77
0.86
0.88
0.91
0.97
1.21
1.61
1.71
1.76
1.81
1.92
2.02
2.11
2.13
2.16
2.20
2.35
2.38
2.42
2.49
2.59
2.60
2.63
2.77
2.79
2.81
2.87
2.95
3.01
3.09
3.09
3.09
3.18
3.31
3.31
3.53
3.53
3.53
32
-------
Table 8. Continued.
14-d LC50 log
Chemical (ntg/L) Kow
Pentachloroethane
2,4, a-Trichlorotoluene
2 , 4-Dichlorotoluene
3 , 4-Dichlorotoluene
1 , 2 , 3-Trichlorobenzene
1,2, 4-Trichlorobenzene
1,3, 5-Trichlorobenzene
Hexachlorobutadiene
2,4, 5-Trichlorotoluene
1,2,4, 5-Tetrachlorobenzene
1,2,3, 5-Tetrachlorobenzene
1,2,3, 4-Tetrachlorobenzene
Pentachlorobenzene
Hexachlorobenzene
15.000
0.240
4.600
5.100
2.300
2.400
3.300
0.390
1.700
0.300
0.800
0.800
0.180
0.320
3.58
3.87
3.98
3.98
4.20
4.20
4.20
4.63
4.72
4.94
4.94
4.94
5.69
6.44
33
-------
NEUTRAL ORGANICS
FISH 28-d BCF, FATHEAD MINNOW
(Bioconcentration Factor)
ESTIMATED BCF: We developed the 28-d BCF values presented in
Table 9 from the SAR reported by Veith and Kosian (1982). To find
the estimated BCF of a compound, locate the appropriate log Kow
value and read the corresponding log of the BCF value. The SAR
used to develop the table of values is:
log BCF =0.79 log Kow - 0.40
N=122; Coefficient of Determination (R2)=0.927
APPLICATION:
This SAR may be used to estimate the bioconcentration
factor (BCF) for the following classes of neutral organic
(solvents, non-reactive, non-ionizable) compounds:
1. Aromatic amines
2. Cyclodiene
3. Ethers
4. Halogenated alkyl
5. Halogenated aromatic
6. Halogenated indoles
7. Halogenated phenols
8. Phosphate esters
OTHER APPLICATIONS:
None at present.
LIMITATIONS:
This SAR applies to chemicals with log Kow values less than
8.0. For chemicals with higher log Kow values, an exposure of
greater than 28 days will be needed for residues to come to
equilibrium.
REFERENCE:
Veith GD, and P Kosian. 1982. Estimating bioconcentration
potential from octanol/water partition coefficients, in Physical
Behavior of PCB's in the Great Lakes (MacKay, Paterson,
Eisenreich, and Simmons, eds.). Ann Arbor Science, Ann Arbor,
MI.
35
-------
Table 9. Log of BCF values based on a given value of log Kow.
Values derived from the SAR of Veith and Kosian (1982)
log
KQW
1
2
3
4
5
6
7
8
0.
0.
1.
2.
2.
3.
4.
5.
5.
0
4
2
0
8
5
3
1
9
0.1
0.5
1.3
2.0
2.8
3.6
4.4
5.2
6.0
0.
0.
1.
2.
2.
3.
4.
5.
6.
2
5
3
1
9
7
5
3
1
0.3
0.6
1.4
2.2
3.0
3.8
4.6
5.4
6.2
0.4
log
0.7
1.5
2.3
3.1
3.9
4.7
5.4
6.2
0.
BCF
0.
1.
2.
3.
3.
4.
5.
6.
5
8
6
4
2
9
7
5
3
0.6
0.9
1.7
2.4
3.2
4.0
4.8
5.6
6.4
0.7
0.9
1.7
2.5
3.3
4.1
4.9
5.7
6.5
0
1
1
2
3
4
5
5
6
.8
.0
.8
.6
.4
.2
.0
.8
.6
0.9
1.1
1.9
2.7
3.5
4.3
5.1
5.8
606
36
-------
Table 10. List of Chemicals used by Veith and Kosian (1982) to
develop the SAR for Fish Bioconcentration (BCF).
Chemical
Lindane
Atrazine
Heptachlor
2-Ethylhexiphthalate
DASC-3
DASC-4
NTS-1
BSB
FWA-2-A
FWA-3-A
FWA-4-A
Nitrobenzene
P-nitrophenol
Naphthalene
Chlorobenzene
2,4, 5-Trichorophenol
Endrin
1,1,2, 2-Tetrachloroethylene
Hexachlorobenzene
P-Biphenylphenyl Ether
Diphenyl Ether
Carbon tetrachloride
P-Dichlorobenzene
Biphenyl
Chloropyrifos
Endrin
2,5, 6-Trichloropyridinol
Fluorene
Dibenzofuran
2-Chlorophenanthrene
Phenanthrene
2 -Methylphenanthrene
Heptachlor
Heptachloroepoxide
P,P'-DDE
Pentachlorophenol
Hexabromobiphenyl
Methoxychlor
Mirex
Hexabromocyclododecane
Heptachloronorbornene
Hexachloronorbornadiene
1, 2-Dichlorobenzene
1, 3-Dichlorobenzene
1 , 4-Dichlorobenzene
1,2,3, 5-Tetrachlorobenzene
Pentachlorobenzene
log BCF
2.67
0.90
4.30
2.93
0.32
0.32
0.66
0.32
0.32
0.32
0.32
1.18
1.88
2.63
2.65
3.28
3.66
2.06
4.37
3.22
2.77
1.72
2.81
3.12
2.67
3.17
0.49
3.11
3.13
3.63
3.42
3.48
3.98
4.16
4.71
2.89
6.39
3.92
4.26
4.26
4.05
3.81
1.95
1.82
1.78
3.26
3.53
log Kow
3.85
2.63
5.44
4.20
1.00
1.00
1.00
1.00
1.80
1.48
1.20
2.93
1.91
3.59
3.79
3.72
4.56
2.88
6.18
5.55
4.21
2.64
3.38
4.09
4.82
4.56
1.35
4.38
4.12
5.16
4.46
4.86
5.44
5.40
5.69
2.97
4.26
4.30
6.89
5.81
5.28
5.28
3.40
3.44
3.37
4.46
4.94
37
-------
Table 10. Continued.
Chemical
Carbon Tetrachloride
Chloroform
1 , 2 -Dichloroethane
1,1, 1-Trichloroethane
1,1,2, 2-Tetrachloroethane
Pentachloroethane
Hexachloroethane
Bis(2-Chloroethyl) Ether
1, 1,2-Trichloroethylene
Tetrachloroethylene
Isophorone
N-Nitorsophenylamine
2 -Chlorophenol
2 , 4-Dimethylphenol
Butylbenylphthalate
Dimethylphthalate
Alkyl Benzene Sulfonate
Alkyl Benzene Sulfonate
Naphthalene
2 -Methylnaphthalene
1-Methylnaphthalene
Hexachlorocyclohexane
Hexachlorocyclohexane
Endrin
Endrin
Endrin
A1254
A1254
1 , 4-Dichlorobenzene
1,2, 3-Trichlorobenzene
1,3, 5-Trichlorobenzene
1,2,3, 5-Tetrachlorobenzene
Pentachlorobenzene
Hexachlorobenzene
Aroclor 1016
Aroclor 1248
Aroclor 1254
Aroclor 1260
Chlorodane
Octachlorostyrene
P,P-DDT
0,P'-DDt
Hexachlorobenzene
1,2, 4-Trichlorobenzene
Lindane
5-Bromoindole
2,4, 6-Tribromoanisol
N-Phenyl-2-Naphylamine
Tricresyl -Phosphate
log BCF
1.48
0.78
0.30
0.95
0.90
1.83
2.14
1.04
1.23
1.69
0.84
2.34
2.33
2.33
2.89
1.76
2.02
1.56
1.90
2.28
2.11
2.15
2.70
4.02
4.18
3.85
4.60
4.43
1 = 96
2.81
2.85
3.56
4.11
4.16
4.63
4.85
5.00
5.29
4.58
4.52
4.47
4.57
4.27
3.32
2.26
1.15
2.94
2.17
2.22
log Kow
2.73
1.90
1.45
2.47
2.39
3.21
3.93
1.12
2.42
2.53
1.67
3.13
2.16
2.16
4.05
1.61
1.59
1.59
3.59
3.84
3.84
3.85
3.85
4.56
4.56
4.56
6.47
6.47
3.37
4.20
4.20
4.46
4.94
6.18
5.86
6.11
6.47
6.91
6.00
6.29
5.75
5.75
6.18
4.23
3.85
2.97
4.48
4.38
3.42
38
-------
Table 10. Continued.
Chemical log BCF log Kow
Diphenyl amine 1.48 3.42
Toluene 1.96 3.16
Tetrachloroethylene 1.79 2.53
1,1,2,2-Tetrachloroethane 0.91 2.39
Pentachloroethane 1.78 3.21
Hexachloroethane 2.85 3.93
1,3-Dichlorobenzene 1.99 3.44
1,4-Dichlorobenzene 2.05 3.37
1,2,4-Trichlorobenzene 2.60 4.52
1, 2,3,4-Tetrachlorobenzene 3.41 4.46
Hexachlorobenzene 4.37 6.18
Hexachloro 1,3-Butadiene 3.84 5.10
Acridine 2.10 3.30
Toxaphene 3.64 5.28
Toxaphene 3.59 5.28
Pentachlorophenol 1.11 2.97
Imidan 0.90 2.83
Imidan 1.04 2.83
Imidan 0.90 2.83
Diazinon 1.56 1.92
Diazinon 1.81 1.92
Diazinon 1.24 1.92
Endrin 3.21 4.56
Acenaphthene 2.59 3.92
39
-------
NEUTRAL ORGANICS
DAPHNID 48-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the daphnid 48-h LC50 values
presented in Table 11 from the SAR reported by Hermans, et
al.(1984). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Hermans, et al. is:
log (1/LC50)= 0.91 log Kow - 4.72
LC50 is in micromoles per liter; N=19; Coefficient of
Determination (R2)= (0.992)
APPLICATION:
This SAR may be used to estimate toxicity for the following
classes of neutral organic (non-reactive, non-ionizable)
compounds:
1. Aromatic hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to other
classes of non-reactive, non-electrolytic organic compounds, such
as:
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
6. Sulfides and di-sulfides
This SAR can be applied to some classes of reactive organic
compounds which show excess toxicity to fish, such as:
1. Benzotriazoles
2. Phthalate esters
3. Esters
LIMITATIONS:
This SAR can be applied to chemicals with log Kow values less
than 5.0. For chemicals with log Kow values greater than 5.0, a
test duration of more than 48 hours may be required for proper
expression of toxicity. Also, if the estimated toxicity exceeds
the water solubility of the compound (measured or estimated)
41
-------
mortalities of 50% would not be expected in a saturated solution
during an exposure period of 48 hours. Under these circumstances
the appropriate SAR to use is the daphnid 16-d LC50 by Hermans et
al. (1984) (page 55).
REFERENCE:
Hermans J, H Canton, P Janssen, and R De Jong. 1984. Quantitative
structure-activity relationships and toxicity studies of mixtures
of chemicals with anaesthetic potency: Acute lethal and
sublethal toxicity to Daphnia maana. Aquatic Toxicology
5:143-154.
42
-------
Table 12. Neutral Organics: Daphnid 48-h LC50 values (mg/L) based
on a SAR developed by Hermans, et al. (1984).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
323
387
452
517
581
646
710
775
839
904
968
1033
1098
1162
1227
1291
1356
1420
1485
1550
1614
1679
1743
1808
1872
1937
2002
2066
2131
2195
2260
2324
2389
2453
2518
2583
2647
2712
2776
2841
2905
2970
3035
3099
3164
3228
3293
3357
3422
3487
1.1
262
314
367
419
471
524
576
628
681
733
785
838
890
942
995
1047
1100
1152
1204
1257
1309
1361
1414
1466
1518
1571
1623
1676
1728
1780
1833
1885
1937
1990
2042
2094
2147
2199
2251
2304
2356
2409
2461
2513
2566
2618
2670
2723
2775
2827
1.2
212
255
297
340
382
425
467
510
552
594
637
679
722
764
807
849
892
934
977
1019
1062
1104
1146
1189
1231
1274
1316
1359
1401
1444
1486
1529
1571
1614
1656
1698
1741
1783
1826
1868
1911
1953
1996
2038
2081
2123
2166
2208
2250
2293
1.3
172
207
241
275
310
344
379
413
448
482
517
551
585
620
654
689
723
758
792
826
861
895
930
964
999
1033
1067
1102
1136
1171
1205
1240
1274
1309
1343
1377
1412
1446
1481
1515
1550
1584
1618
1653
1687
1722
1756
1791
1825
1859
1.4
140
168
195
223
251
279
307
335
363
391
419
447
475
503
531
559
586
614
642
670
698
726
754
782
810
838
866
894
922
949
977
1005
1033
1061
1089
1117
1145
1173
1201
1229
1257
1285
1312
1340
1368
1396
1424
1452
1480
1508
1.5
113
136
159
181
204
226
249
272
294
317
340
362
385
408
430
453
476
498
521
544
566
589
611
634
657
679
702
725
747
770
793
815
838
861
883
906
929
951
974
996
1019
1042
1064
1087
1110
1132
1155
1178
1200
1223
1.6
92
110
129
147
165
184
202
220
239
257
275
294
312
331
349
367
386
404
422
441
459
477
496
514
533
551
569
588
606
624
643
661
680
698
716
735
753
771
790
808
826
845
863
882
900
918
937
955
973
992
1.7
74
89
104
119
134
149
164
179
194
209
223
238
253
268
283
298
313
328
343
357
372
387
402
417
432
447
462
477
491
506
521
536
551
566
581
596
611
626
640
655
670
685
700
715
730
745
760
774
789
804
1.8
60
72
85
97
109
121
133
145
157
169
181
193
205
217
229
242
254
266
278
290
302
314
326
338
350
362
374
386
399
411
423
435
447
459
471
483
495
507
519
531
544
556
568
580
592
604
616
628
640
652
1.9
49
59
69
78
88
98
108
118
127
137
147
157
167
176
186
196
206
215
225
235
245
255
264
274
284
294
304
313
323
333
343
353
362
372
382
392
402
411
421
431
441
451
460
470
480
490
500
509
519
529
43
-------
Table 12. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
40
48
56
64
71
79
87
95
103
111
119
127
135
143
151
159
167
175
183
191
199
207
214
222
230
238
246
254
262
270
278
286
294
302
310
318
326
334
342
350
357
365
373
381
389
397
405
413
421
429
2.1
32
39
45
52
58
64
71
77
84
90
97
103
110
116
122
129
135
142
148
155
161
167
174
180
187
193
200
206
213
219
225
232
238
245
251
258
264
271
277
283
290
296
303
309
316
322
329
335
341
348
2.2
26
31
37
42
47
52
57
63
68
73
78
84
89
94
99
104
110
115
120
125
131
136
141
146
151
157
162
167
172
178
183
188
193
199
204
209
214
219
225
230
235
240
246
251
256
261
266
272
277
282
2.3
21
25
30
34
38
42
47
51
55
59
64
68
72
76
80
85
89
93
97
102
106
110
114
119
123
127
131
136
140
144
148
153
157
161
165
169
174
178
182
186
191
195
199
203
208
212
216
220
225
229
2.4
17
21
24
27
31
34
38
41
45
48
52
55
58
62
65
69
72
76
79
82
86
89
93
96
100
103
107
110
113
117
120
124
127
131
134
137
141
144
148
151
155
158
161
165
168
172
175
179
182
186
2.5
14
17
20
22
25
28
31
33
36
39
42
45
47
50
53
56
59
61
64
67
70
72
75
78
81
84
86
89
92
95
98
100
103
106
109
111
114
117
120
123
125
128
131
134
137
139
142
145
148
150
2.6
11
14
16
18
20
23
25
27
29
32
34
36
38
41
43
45
47
50
52
54
56
59
61
63
66
68
70
72
75
77
79
81
84
86
88
90
93
95
97
99
102
104
106
108
111
113
115
117
120
122
2.7
9
11
13
15
16
18
20
22
24
26
27
29
31
33
35
37
38
40
42
44
46
48
49
51
53
55
57
59
60
62
64
66
68
70
71
73
75
77
79
81
82
84
86
88
90
92
93
95
97
99
2.8
7
9
10
12
13
15
16
18
19
21
22
24
25
27
28
30
31
33
34
36
37
39
40
42
43
45
46
48
49
51
52
53
55
56
58
59
61
62
64
65
67
68
70
71
73
74
76
77
79
80
2.9
6
7
8
10
11
12
13
14
16
17
18
19
20
22
23
24
25
27
28
29
30
31
33
34
35
36
37
39
40
41
42
43
45
46
47
48
49
51
52
53
54
55
57
58
59
60
61
63
64
65
44
-------
Table 12. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
4.9
5.9
6.8
7.8
8.8
9.8
10.7
11.7
12.7
13.7
14.7
15.6
16.6
17.6
18.6
19.5
20.5
21.5
22.5
23.5
24.4
25.4
26.4
27.4
28.3
29.3
30.3
31.3
32.2
33.2
34.2
35.2
36.2
37.1
38.1
39.1
40.1
41.0
42.0
43.0
44.0
45.0
45.9
46.9
47.9
48.9
49.8
50.8
51.8
52.8
3.1
4.0
4.8
5.5
6.3
7.1
7.9
8.7
9.5
10.3
11.1
11.9
12.7
13.5
14.3
15.1
15.9
16.6
17.4
18.2
19.0
19.8
20.6
21.4
22.2
23.0
23.8
24.6
25.4
26.2
26.9
27.7
28.5
29.3
30.1
30.9
31.7
32.5
33.3
34.1
34.9
35.7
36.5
37.2
38.0
38.8
39.6
40.4
41.2
42.0
42.8
3.2
3.2
3.9
4.5
5.1
5.8
6.4
7.1
7.7
8.4
9.0
9.6
10.3
10.9
11.6
12.2
12.9
13.5
14.1
14.8
15.4
16.1
16.7
17.4
18.0
18.6
19.3
19.9
20.6
21.2
21.9
22.5
23.1
23.8
24.4
25.1
25.7
26.4
27.0
27.6
28.3
28.9
29.6
30.2
30.8
31.5
32.1
32.8
33.4
34.1
34.7
3.3
2.6
3.1
3.6
4.2
4.7
5.2
5.7
6.3
6.8
7.3
7.8
8.3
8.9
9.4
9.9
10.4
10.9
11.5
12.0
12.5
13.0
13.6
14.1
14.6
15.1
15.6
16.2
16.7
17.2
17.7
18.2
18.8
19.3
19.8
20.3
20.8
21.4
21.9
22.4
22.9
23.5
24.0
24.5
25.0
25.5
26.1
26.6
27.1
27.6
28.1
3.4
2.1
2.5
3.0
3.4
3.8
4.2
4.6
5.1
5.5
5.9
6.3
6.8
7.2
7.6
8.0
8.5
8.9
9.3
9.7
10.1
10.6
11.0
11.4
11.8
12.3
12.7
13.1
13.5
13.9
14.4
14.8
15.2
15.6
16.1
16.5
16.9
17.3
17.8
18.2
18.6
19.0
19.4
19.9
20.3
20.7
21.1
21.6
22.0
22.4
22.8
3.5
1.7
2.1
2.4
2.7
3.1
3.4
3.8
4.1
4.5
4.8
5.1
5.5
5.8
6.2
6.5
6.9
7.2
7.5
7.9
8.2
8.6
8.9
9.3
9.6
9.9
10.3
10.6
11.0
11.3
11.7
12.0
12.3
12.7
13.0
13.4
13.7
14.1
14.4
14.7
15.1
15.4
15.8
16.1
16.5
16.8
17.1
17.5
17.8
18.2
18.5
3.6
1.4
1.7
1.9
2.2
2.5
2.8
3.1
3.3
3.6
3.9
4.2
4.4
4.7
5.0
5.3
5.6
5.8
6.1
6.4
6.7
6.9
7.2
7.5
7.8
8.1
8.3
8.6
8.9
9.2
9.5
9.7
10.0
10.3
10.6
10.8
11.1
11.4
11.7
12.0
12.2
12.5
12.8
13.1
13.3
13.6
13.9
14.2
14.5
14.7
15.0
3.7
1.1
1.4
1.6
1.8
2.0
2.3
2.5
2.7
2.9
3.2
3.4
3.6
3.8
4.1
4.3
4.5
4.7
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6.5
6.8
7.0
7.2
7.4
7.7
7.9
8.1
8.3
8.6
8.8
9.0
9.2
9.5
9.7
9.9
10.1
10.4
10.6
10.8
11.0
11.3
11.5
11.7
11.9
12.2
3.8
0.9
1.1
1.3
1.5
1.6
1.8
2.0
2.2
2.4
2.6
2.7
2.9
3.1
3.3
3.5
3.7
3.8
4.0
4.2
4.4
4.6
4.8
4.9
5.1
5.3
5.5
5.7
5.8
6.0
6.2
6.4
6.6
6.8
6.9
7.1
7.3
7.5
7.7
7.9
8.0
8.2
8.4
8.6
8.8
9.0
9.1
9.3
9.5
9.7
9.9
3.9
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.1
3.3
3.4
3.6
3.7
3.9
4.0
4.2
4.3
4.4
4.6
4.7
4.9
5.0
5.2
5.3
5.5
5.6
5.8
5.9
6.1
6.2
6.4
6.5
6.7
6.8
7.0
7.1
7.3
7.4
7.6
7.7
7.9
8.0
45
-------
Table 12. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
0.60
0.72
0.84
0.96
1.08
1.20
1.32
1.44
1.56
1.68
1.80
1.92
2.04
2.16
2.28
2.40
2.52
2 = 64
2.77
2.89
3.01
3.13
3.25
3.37
3.49
3.61
3.73
3.85
3.97
4.09
4.21
4.33
4.45
4.57
4.69
4.81
4.93
5.05
5.17
5.29
5.41
5.53
5.65
5.77
5.89
6.01
6.13
6.25
6.37
6.49
4.1
0.49
0.58
0.68
0.78
0.88
0.97
1.07
1.17
1.27
1.36
1.46
1.56
1.66
1.75
1.85
1.95
2.05
2.14
2.24
2.34
2.44
2.53
2.63
2.73
2.83
2.92
3.02
3.12
3.22
3.31
3.41
3.51
3.61
3.70
3.80
3.90
4.00
4.09
4.19
4.29
4.39
4.48
4.58
4.68
4.78
4.87
4.97
5.07
5.17
5.26
4.2
0.40
0.47
0.55
0.63
0.71
0.79
0.87
0.95
1.03
1.11
1.19
1.27
1.34
1.42
1.50
1.58
1.66
1.74
1.82
1.90
1.98
2.06
2.13
2.21
2.29
2.37
2.45
2.53
2.61
2.69
2.77
2.85
2.93
3.00
3.08
3.16
3.24
3.32
3.40
3.48
3.56
3.64
3.72
3.80
3.87
3.95
4.03
4.11
4.19
4.27
4.3
0.32
0.38
0.45
0.51
0.58
0.64
0.71
0.77
0.83
0.90
0.96
1.03
1.09
1.15
1.22
1.28
1.35
1.41
1.47
1.54
1.60
1.67
1.73
1.80
1.86
1.92
1.99
2.05
2.12
2.18
2.24
2.31
2.37
2.44
2.50
2.56
2.63
2.69
2.76
2.82
2.89
2.95
3.01
3.08
3.14
3.21
3.27
3.33
3.40
3.46
4.4
0.26
0.31
0.36
0.42
0.47
0.52
0.57
0.62
0.68
0.73
0.78
0.83
0.88
0.94
0.99
1.04
1.09
1.14
1.20
1.25
1.30
1.35
1.40
1.46
1.51
1.56
1.61
1.66
1.72
1.77
1.82
1.87
1.92
1.98
2.03
2.08
2.13
2.18
2.24
2.29
2.34
2.39
2.44
2.50
2.55
2.60
2.65
2.70
2.76
2.81
4.5
0.21
0.25
0.30
0.34
0.38
0.42
0.46
0.51
0.55
0.59
0.63
0.67
0.72
0.76
0.80
0.84
0.89
0.93
0.97
1.01
1.05
1.10
1.14
1.18
1.22
1.27
1.31
1.35
1.39
1.43
1.48
1.52
1.56
1.60
1.64
1.69
1.73
1.77
1.81
1.86
1.90
1.94
1.98
2.02
2.07
2.11
2.15
2.19
2.23
2.28
4.6
0.17
0.21
0.24
0.27
0.31
0.34
0.38
0.41
0.44
0.48
0.51
0.55
0.58
0.62
0.65
0.68
0.72
0.75
0.79
0.82
0.85
0.89
0.92
0.96
0.99
1.03
1.06
1.09
1.13
1.16
1.20
1.23
1.27
1.30
1.33
1.37
1.40
1.44
1.47
1.50
1.54
1.57
1.61
1.64
1.68
1.71
1.74
1.78
1.81
1.85
4.7
0.14
0.17
0.19
0.22
0.25
0.28
0.31
0.33
0.36
0.39
0.42
0.44
0.47
0.50
0.53
0.55
0.58
0.61
0.64
0.67
0.69
0.72
0.75
0.78
0.80
0.83
0.86
0.89
0.92
0.94
0.97
1.00
1.03
1.05
1.08
1.11
1.14
1.16
1.19
1.22
1.25
1.28
1.30
1.33
1,36
1.39
1.41
1.44
1.47
1.50
4.8
0.11
0.13
0.16
0.18
0.20
0.22
0.25
0.27
0.29
0.31
0.34
0.36
0.38
0.40
0.43
0.45
0.47
0.49
0.52
0.54
0.56
0.58
0.61
0.63
0.65
0.67
0.70
0.72
0.74
0.76
0.79
0.81
0.83
0.85
0.88
0.90
0.92
0.94
0.97
0.99
1.01
1.03
1.06
1.08
1.10
1.12
1.15
1.17
1.19
1.21
4.9
0.09
0.11
0.13
0.15
0.16
0.18
0.20
0.22
0.24
0.26
0.27
0.29
0.31
0.33
0.35
0.36
0.38
0.40
0.42
0.44
0.46
0.47
0.49
0.51
0.53
0.55
0.57
0.58
0.60
0.62
0.64
0.66
0.67
0.69
0.71
0.73
0.75
0.77
0.78
0.80
0.82
0.84
0.86
0.88
0.89
0.91
0.93
0.95
0.97
0.98
46
-------
Table 13. List of Neutral Organic Chemicals used to develop the
Daphnid 48-h LC50 SAR by Hermans, et al. (1984).
Chemical
Ethanediol
Acetone
Ethanol
2 -Ethoxyethanol
Diethylether
Benzene
1 , 2-Dichloropropane
1,1, 2-Trichloroethene
Toluene
1 , 2 , 3-Trichloropropane
Monochlorobenzene
m-Xylene
4-Chlorotoluene
1, 2-Dichlorobenzene
2 , 4-Dichlorotoluene
1,2, 4-Trichlorobenzene
2,4, 5-Trichlorotoluene
1,2,3, 4-Tetrachlorobenzene
Pentachlorobenzene
96-h LC50
(mg/L)
50452
6081
5413
7670
1380
56.6
45.0
20.8
14.9
35.4.
25.8
14.3
3.6
3.8
0.62
2.7
0.55
0.54
0.12
log
Kow
-1.35
-0.30
-0.26
-0.21
0.88
2.13
2.16
2.20
2.59
2.63
2.81
3.09
3.31
3.53
3.98
4.20
4.72
4.94
5.69
47
-------
NEUTRAL ORGANICS
MYSID 96-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the mysid 96-h LC50 values
presented in Table 13 from the SAR reported by Zaroogian, et
al.(1985). To find the estimated toxicity of a compound, locate
the appropriate log Kow value and then read down the column to
the appropriate molecular weight. The SAR developed by Zaroogian,
et al. is:
log (1/LC50)= 1.25 log Kow - 4.83
LC50 is in micromoles per liter; N=17; Coefficient of
Determination (R2) = 0.706
APPLICATION:
This SAR may be used to estimate the toxicity for the
following classes of neutral organic (solvents, non-reactive,
non-ionizable) compounds:
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic compounds
such as:
1. Aromatic hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
4. Sulfides and di-sulfides
LIMITATIONS:
This SAR applies to chemicals with log Kow values less than
5.0. For chemicals with higher log Kow values, a test duration
of greater than 96 hours may be required for proper expression of
toxicity. If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours.
REFERENCE:
Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of
toxicity to marine species with structure activity models
developed to estimate toxicity to freshwater fish. Aquatic
Toxicology 6:251-270.
49
-------
Table 13. Neutral Organics: Mysid Shrimp 96-h LC50 values (mg/L)
based on a SAR developed by Zaroogian, et al. (1985).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
190
228
266
304
342
380
418
456
494
532
570
608
646
684
722
760
798
836
874
912
950
988
1027
1065
1103
1141
1179
1217
1255
1293
1331
1369
1407
1445
1483
1521
1559
1597
1635
1673
1711
1749
1787
1825
1863
1901
1939
1977
2015
2053
1.1
143
171
200
228
257
285
314
342
371
399
428
456
485
513
542
570
599
627
656
684
713
741
770
798
827
855
884
912
941
969
998
1026
1055
1083
1112
1140
1169
1197
1226
1254
1283
1311
1340
1368
1397
1426
1454
1483
1511
1540
1.2
107
128
150
171
192
214
235
257
278
299
321
342
363
385
406
428
449
470
492
513
534
556
577
599
620
641
663
684
706
727
748
770
791
812
834
855
877
898
919
941
962
983
1005
1026
1048
1069
1090
1112
1133
1154
1.3
80
96
112
128
144
160
176
192
208
224
240
257
273
289
305
321
337
353
369
385
401
417
433
449
465
481
497
513
529
545
561
577
593
609
625
641
657
673
689
705
721
737
754
770
786
802
818
834
850
866
1.4
60
72
84
96
108
120
132
144
156
168
180
192
204
216
228
240
252
264
277
289
301
313
325
337
349
361
373
385
397
409
421
433
445
457
469
481
493
505
517
529
541
553
565
577
589
601
613
625
637
649
1.5
45
54
63
72
81
90
99
108
117
126
135
144
153
162
171
180
189
198
207
216
225
234
243
252
261
270
279
289
298
307
316
325
334
343
352
361
370
379
388
397
406
415
424
433
442
451
460
469
478
487
1.6
34
41
47
54
61
68
74
81
88
95
101
108
115
122
128
135
142
149
155
162
169
176
183
189
196
203
210
216
223
230
237
243
250
257
264
270
277
284
291
297
304
311
318
325
331
338
345
352
358
365
1.7
25
30
35
41
46
51
56
61
66
71
76
81
86
91
96
101
106
112
117
122
127
132
137
142
147
152
157
162
167
172
177
183
188
193
198
203
208
213
218
223
228
233
238
243
248
253
259
264
269
274
1.8
19
23
27
30
34
38
42
46
49
53
57
61
65
68
72
76
80
84
87
91
95
99
103
106
110
114
118
122
125
129
133
137
141
144
148
152
156
160
163
167
171
175
179
182
186
190
194
198
202
205
1.9
14
17
20
23
26
29
31
34
37
40
43
46
48
51
54
57
60
63
66
68
71
74
77
80
83
86
88
91
94
97
100
103
105
108
111
114
117
120
123
125
128
131
134
137
140
143
145
148
151
154
50
-------
Table 13. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
10.7
12.8
15.0
17.1
19.2
21.4
23.5
25.7
27.8
29.9
32.1
34.2
36.3
38.5
40.6
42.8
44.9
47.0
49.2
51.3
53.4
55.6
57.7
59'. 9
62.0
64.1
66.3
68.4
70.6
72.7
74.8
77.0
79.1
81.2
83.4
85.5
87.7
89.8
91.9
94.1
96.2
98.3
100.5
102.6
104.8
106.9
109.0
111.2
113.3
115.4
2.1
8.0
9.6
11.2
12.8
14.4
16.0
17.6
19.2
20.8
22.4
24.0
25.7
27.3
28.9
30.5
32.1
33.7
35.3
36.9
38.5
40.1
41.7
43.3
44.9
46.5
48.1
49.7
51.3
52.9
54.5
56.1
57.7
59.3
60.9
62.5
64.1
65.7
67.3
68.9
70.5
72.1
73.7
75.4
77.0
78.6
80.2
81.8
83.4
85.0
86.6
2.2
6.0
7.2
8.4
9.6
10.8
12.0
13.2
14.4
15.6
16.8
18.0
19.2
20.4
21.6
22.8
24.0
25.2
26.4
27.7
28.9
30.1
31.3
32.5
33.7
34.9
36.1
37.3
38.5
39.7
40.9
42.1
43.3
44.5
45.7
46.9
48.1
49.3
50.5
51.7
52.9
54.1
55.3
56.5
57.7
58.9
60.1
61.3
62.5
63.7
64.9
2.3
4.5
5.4
6.3
7.2
8.1
9.0
9.9
10.8
11.7
12.6
13.5
14.4
15.3
16.2
17.1
18.0
18.9
19.8
20.7
21.6
22.5
23.4
24.3
25.2
26.1
27.0
27.9
28.9
29.8
30.7
31.6
32.5
33.4
34.3
35.2
36.1
37.0
37.9
38.8
39.7
40.6
41.5
42.4
43.3
44.2
45.1
46.0
46.9
47.8
48.7
2.4
3.4
4.1
4.7
5.4
6.1
6.8
7.4
8.1
8.8
9.5
10.1
10.8
11.5
12.2
12.8
13.5
14.2
14.9
15.5
16.2
16.9
17.6
18.3
18.9
19.6
20.3
21.0
21.6
22.3
23.0
23.7
24.3
25.0
25.7
26.4
27.0
27.7
28.4
29.1
29.7
30.4
31.1
31.8
32.5
33.1
33.8
34.5
35.2
35.8
36.5
2.5
2.5
3.0
3.5
4.1
4.6
5.1
5.6
6.1
6.6
7.1
7.6
8.1
8.6
9.1
9.6
10.1
10.6
11.2
11.7
12.2
12.7
13.2
13.7
14.2
14.7
15.2
15.7
16.2
16.7
17.2
17.7
18.3
18.8
19.3
19.8
20.3
20.8
21.3
21.8
22.3
22.8
23.3
23.8
24.3
24.8
25.3
25.9
26.4
26.9
27.4
2.6
1.9
2.3
2.7
3.0
3.4
3.8
4.2
4.6
4.9
5.3
5.7
6.1
6.5
6.8
7.2
7.6
8.0
8.4
8.7
9.1
9.5
9.9
10.3
10.6
11.0
11.4
11.8
12.2
12.5
12.9
13.3
13.7
14.1
14.4
14.8
15.2
15.6
16.0
16.3
16.7
17.1
17.5
17.9
18.2
18.6
19.0
19.4
19.8
20.2
20.5
2.7
1.4
1.7
2.0
2.3
2.6
2.9
3.1
3.4
3.7
4.0
4.3
4.6
4.8
5.1
5.4
5.7
6.0
6.3
6.6
6.8
7.1
7.4
7.7
8.0
8.3
8.6
8.8
9.1
9.4
9.7
10.0
10.3
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.5
12.8
13.1
13.4
13.7
14.0
14.3
14.5
14.8
15.1
15.4
2.8
1.1
1.3
1.5
1.7
1.9
2.1
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
4.1
4.3
4.5
4.7
4.9
5.1
5.3
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.3
10.5
10.7
10.9
11.1
11.3
11.5
2.9
0.8
1.0
1.1
1.3
1.4
1.6
1.8
1.9
2.1
2.2
2.4
2.6
2.7
2.9
3.0
3.2
3.4
3.5
3.7
3.8
4.0
4.2
4.3
4.5
4.6
4.8
5.0
5.1
5.3
5.5
5.6
5.8
5.9
6.1
6.3
6.4
6.6
6.7
6.9
7.1
7.2
7.4
7.5
7.7
7.9
8.0
8.2
8.3
8.5
8.7
51
-------
Table 13. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
0,60
0.72
0,84
0.96
1.08
1.20
1.32
1.44
1.56
1.68
1.80
1.92
2.04
2.16
2.28
2c40
2,52
2.64
2.77
2.89
3.01
3.13
3.25
3.37
3.49
3.61
3.73
3.85
3.97
4.09
4.21
4.33
4.45
4.57
4.69
4.81
4.93
5.05
5.17
5.29
5.41
5.53
5.65
5.77
5.89
6.01
6.13
6.25
6.37
6.49
3.1
0.45
0.54
0.63
0.72
0.81
0.90
0.99
1.08
1.17
1.26
1.35
1.44
1.53
1.62
1.71
1.80
1.89
1.98
2.07
2.16
2.25
2.34
2.43
2.52
2.61
2.70
2.79
2.89
2.98
3.07
3.16
3.25
3.34
3.43
3.52
3.61
3.70
3.79
3.88
3.97
4.06
4.15
4.24
4.33
4.42
4.51
4.60
4.69
4.78
4.87
3.2
0.34
0.41
0.47
0.54
0.61
0.68
0.74
0.81
0.88
0.95
1.01
1.08
1.15
1.22
1.28
1.35
1.42
1.49
1.55
1.62
1.69
1.76
1.83
1.89
1.96
2.03
2.10
2.16
2.23
2.30
2.37
2.43
2.50
2.57
2.64
2.70
2.77
2.84
2.91
2.97
3.04
3.11
3.18
3.25
3.31
3.38
3.45
3.52
3.58
3.65
3.3
0.25
0.30
0.35
0.41
0.46
0.51
0.56
0.61
0.66
0.71
0.76
0.81
0.86
0.91
0.96
1.01
1.06
1.12
1.17
1.22
1.27
1.32
1.37
1.42
1.47
1.52
1.57
1.62
1.67
1.72
1.77
1.83
1.88
1.93
1.98
2.03
2.08
2.13
2.18
2.23
2.28
2.33
2.38
2.43
2.48
2.53
2.59
2.64
2.69
2.74
3.4
0.19
0.23
0.27
0.30
0.34
0.38
0.42
0.46
0.49
0.53
0.57
0.61
0.65
0.68
0.72
0.76
0.80
0.84
0.87
0.91
0.95
0.99
1.03
1.06
1.10
1.14
1.18
1.22
1.25
1.29
1.33
1.37
1.41
1.44
1.48
1.52
1.56
1.60
1.63
1.67
1.71
1.75
1.79
1.82
1.86
1.90
1.94
1.98
2.02
2.05
3.5
0.14
0.17
0.20
0.23
0.26
0.29
0.31
0.34
0.37
0.40
0.43
0.46
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.68
0.71
0.74
0.77
0.80
0.83
0.86
0.88
0.91
0.94
0.97
1.00
1.03
1.05
1.08
1.11
1.14
1.17
1.20
1.23
1.25
1.28
1.31
1.34
1.37
1.40
1.43
1.45
1.48
1.51
1.54
3
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
.6
11
13
15
17
19
21
24
26
28
30
32
34
36
38
41
43
45
47
49
51
53
56
58
60
62
64
66
68
71
73
75
77
79
81
83
86
88
90
92
94
96
98
00
03
05
07
09
11
13
15
3.7
0.08
0.10
0.11
0.13
0.14
0.16
0.18
0.19
0.21
0.22
0.24
0.26
0.27
0.29
0.30
0.32
0.34
0.35
0.37
0.38
0.40
0.42
0.43
0.45
0.46
0.48
0.50
0.51
0.53
0.55
0.56
0.58
0.59
0.61
0.63
0.64
0.66
0.67
0.69
0.71
0.72
0.74
0.75
0.77
0.79
0.80
0.82
0.83
0.85
0.87
3.8
0.06
0.07
0.08
0.10
0.11
0.12
0.13
0.14
0.16
0.17
0.18
0.19
0.20
0.22
0.23
0.24
0.25
0.26
0.28
0.29
0.30
0.31
0.32
0.34
0.35
0.36
0.37
0.38
0.40
0.41
0.42
0.43
0.44
0.46
0.47
0.48
0.49
0.50
0.52
0.53
0.54
0.55
0.57
0.58
0.59
0.60
0.61
0.63
0.64
0.65
3.9
0.05
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
52
-------
Table 13. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol. _^______
Weight 4.0 4.1 4.2 4.3 4.4 4.5 4.6 4.7 4.8 4.9
50703470257019.014.011.008.006.005.003.003
60 .041 .030 .023 .017 .013 .010 .007 .005 .004 .003
70 .047 .035 .027 .020 .015 .011 .008 .006 .005 .004
80 .054 .041 .030 .023 .017 .013 .010 .007 .005 .004
90 .061 .046 .034 .026 .019 .014 .011 .008 .006 .005
100 .068 .051 .038 .029 .021 .016 .012 .009 .007 .005
110 .074 .056 .042 .031 .024 .018 .013 .010 .007 .006
120 .081 .061 .046 .034 .026 .019 .014 .011 .008 .006
130 .088 .066 .049 .037 .028 .021 .016 .012 .009 .007
140 .095 .071 .053 .040 .030 .022 .017 .013 .009 .007
150 .101 .076 .057 .043 .032 .024 .018 .014 .010 .008
160 .108 .081 .061 .046 .034 .026 .019 .014 .011 .008
170 .115 .086 .065 .048 .036 .027 .020 .015 .011 .009
180 .122 .091 .068 .051 .038 .029 .022 .016 .012 .009
190 .128 .096 .072 .054 .041 .030 .023 .017 .013 .010
200 .135 .101 .076 .057 .043 .032 .024 .018 .014 .010
210 .142 .106 .080 .060 .045 .034 .025 .019 .014 .011
220 .149 .112 .084 .063 .047 .035 .026 .020 .015 .011
230 .155 .117 .087 .066 .049 .037 .028 .021 .016 .012
240 .162 .122 .091 .068 .051 .038 .029 .022 .016 .012
250 .169 .127 .095 .071 .053 .040 .030 .023 .017 .013
260 .176 .132 .099 .074 .056 .042 .031 .023 .018 .013
270 .183 .137 .103 .077 .058 .043 .032 .024 .018 .014
280 .189 .142 .106 .080 .060 .045 .034 .025 .019 .014
290 .196 .147 .110 .083 .062 .046 .035 .026 .020 .015
300 .203 .152 .114 .086 .064 .048 .036 .027 .020 .015
310 .210 .157 .118 .088 .066 .050 .037 .028 .021 .016
320 .216 .162 .122 .091 .068 .051 .038 .029 .022 .016
330 .223 .167 .125 .094 .071 .053 .040 .030 .022 .017
340 .230 .172 .129 .097 .073 .055 .041 .031 .023 .017
350 .237 .177 .133 .100 .075 .056 .042 .032 .024 .018
360 .243 .183 .137 .103 .077 .058 .043 .032 .024 .018
370 .250 .188 .141 .105 .079 .059 .044 .033 .025 .019
380 .257 .193 .144 .108 .081 .061 .046 .034 .026 .019
390 .264 .198 .148 .111 .083 .063 .047 .035 .026 .020
400 .270 .203 .152 .114 .086 .064 .048 .036 .027 .020
410 .277 .208 .156 .117 .088 .066 .049 .037 .028 .021
420 .284 .213 .160 .120 .090 .067 .050 .038 .028 .021
430 .291 .218 .163 .123 .092 .069 .052 .039 .029 .022
440 .297 .223 .167 .125 .094 .071 .053 .040 .030 .022
450 .304 .228 .171 .128 .096 .072 .054 .041 .030 .023
460 .311 .233 .175 .131 .098 .074 .055 .041 .031 .023
470 .318 .238 .179 .134 .100 .075 .057 .042 .032 .024
480 .325 .243 .182 .137 .103 .077 .058 .043 .032 .024
490 .331 .248 .186 .140 .105 .079 .059 .044 .033 .025
500 .338 .253 .190 .143 .107 .080 .060 .045 .034 .025
510 .345 .259 .194 .145 .109 .082 .061 .046 .034 .026
520 .352 .264 .198 .148 .111 .083 .063 .047 .035 .026
530 .358 .269 .202 .151 .113 .085 .064 .048 .036 .027
540 .365 .274 .205 .154 .115 .087 .065 .049 .037 .027
53
-------
Table 14. List of Chemicals used by Zaroogian et al. (1985) to
develop the Mysid Shrimp 96-h LC50 SAR.
Chemical
96-h LC50
(mg/L)
log
K
ow
Toluene
1,3-Dichloropropane
Tetrachloroethylene
Benthiocarb
Hexachlorobutadiene
Chlorobenzene
EPN
Lindane
Dieldrin
1,2,4,-Trichlorobenzene
1,2,3,5-Tetrachlorobenzene
Acenaphthene
1,2,4,5-Tetrachlorobenzene
Pentachlorobezene
Heptachlor
Leptophos
Fenvalerate
55.5198
10.0702
9.9922
0.3235
0.0611
16.2699
0.0032
0.0059
0.0050
,4454
,3344
0.0250
1.4596
0.1616
0.0030
0.0033
0.0001
0,
0,
2.21
2.28
2.60
3.40
,74
3.79
3.85
3.89
4.31
4.32
4.46
4.49
4.67
4.94
5.44
6.08
6.20
54
-------
NEUTRAL ORGANICS
DAPHNID 16-d LC50 (Mortality)
ESTIMATED TOXICITY: We developed the daphnid 16-d LC50 values
presented in Table 15 from the SAR reported by Hermans, et al.,
(1984). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR reported by Hermans, et al.
is:
log (1/LC50)- 0.64 log Kow - 3.27
LC50 is in micromoles per liter; N=5; Coefficient of
Determination (R2)= (.995)
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of neutral organic (non-reactive,
non-ionizable) compounds:
1. Aromatic hydrocarbons.
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic
compounds, such as:
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
6. Sulfides and di-sulfides
This SAR can be applied to some classes of reactive organic
compounds which show excess toxicity toward fish, such as:
1. Benzotriazoles
2. Phthalate esters
3. Esters
LIMITATIONS:
This SAR can be applied to chemicals with log Kow values
up to and including 8.0. If the estimated toxicity exceeds the
water solubility of the compound (measured or estimated), a test
duration of greater than 16 days may be required for proper
expression of toxicity. Also, mortalities of 50% would not be
expected in a saturated solution during an exposure period of 16
days. Under these circumstances the appropriate SAR to use is
the daphnid 16-d EC50 by Hermans et al. (1984), (page 65).
55
-------
REFERENCE:
Hermans J, H Canton, P Janssen, and R De Jong. 1984. Quantitative
structure-activity relationships and toxicity studies of mixtures
of chemicals with anaesthetic potency: Acute lethal and
sublethal toxicity to Daphnia magna. Aquatic Toxicology
5:143-154.
56
-------
Table 15. Neutral Organics: Daphnid 16-d LC50 values (mg/L) based
on a SAR developed by Hermans, et al. (1984).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
21
26
30
34
38
43
47
51
55
60
64
68
73
77
81
85
90
94
98
102
107
111
115
119
124
128
132
137
141
145
149
154
158
162
166
171
175
179
183
188
192
196
200
205
209
213
218
222
226
230
1.1
18
22
26
29
33
37
40
44
48
52
55
59
63
66
70
74
77
81
85
88
92
96
99
103
107
110
114
118
121
125
129
133
136
140
144
147
151
155
158
162
166
169
173
177
180
184
188
191
195
199
1.2
16
19
22
25
29
32
35
38
41
44
48
51
54
57
60
64
67
70
73
76
79
83
86
89
92
95
98
102
105
108
111
114
118
121
124
127
130
133
137
140
143
146
149
152
156
159
162
165
168
172
1.3
14
16
19
22
25
27
30
33
36
38
41
44
47
49
52
55
58
60
63
66
69
71
74
77
80
82
85
88
90
93
96
99
101
104
107
110
112
115
118
121
123
126
129
132
134
137
140
143
145
148
1.4
12
14
17
19
21
24
26
28
31
33
35
38
40
43
45
47
50
52
54
57
59
62
64
66
69
71
73
76
78
80
83
85
88
90
92
95
97
99
102
104
106
109
111
114
116
118
121
123
125
128
1.5
10
12
14
16
18
20
22
25
27
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
74
76
78
80
82
84
86
88
90
92
94
96
98
100
102
104
106
108
110
1.6
9
11
12
14
16
18
19
21
23
25
26
28
30
32
33
35
37
39
41
42
44
46
48
49
51
53
55
56
58
60
62
63
65
67
69
70
72
74
76
78
79
81
83
85
86
88
90
92
93
95
1.7
8
9
11
12
14
15
17
18
20
21
23
24
26
27
29
30
32
33
35
36
38
40
41
43
44
46
47
49
50
52
53
55
56
58
59
61
62
64
65
67
68
70
71
73
75
76
78
79
81
82
1.8
7
8
9
10
12
13
14
16
17
18
20
21
22
24
25
26
28
29
30
31
33
34
35
37
38
39
41
42
43
45
46
47
49
50
51
52
54
55
56
58
59
60
62
63
64
66
67
68
70
71
1.9
6
7
8
9
10
11
12
14
15
16
17
18
19
20
22
23
24
25
26
27
28
29
31
32
33
34
35
36
37
39
40
41
42
43
44
45
46
48
49
50
51
52
53
54
55
57
58
59
60
61
57
-------
Table 15. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
4.9
5.9
6.8
7.8
8.8
9.8
10.7
11.7
12.7
13.7
14.7
15.6
16.6
17.6
18.6
19.5
20.5
21.5
22.5
23.5
24.4
25.4
26.4
27.4
28.3
29.3
30.3
31.3
32.2
33.2
34.2
35.2
36.2
37.1
38.1
39.1
40.1
41.0
42.0
43.0
44.0
45.0
45.9
46.9
47.9
48.9
49.8
50.8
51.8
52.8
2.1
4.2
5.1
5.9
6.7
7.6
8.4
9.3
10.1
11.0
11.8
12.7
13.5
14.3
15.2
16.0
16.9
17.7
18.6
19.4
20.2
21.1
21.9
22.8
23.6
24.5
25.3
26.1
27.0
27.8
28.7
29.5
30.4
31.2
32.0
32.9
33.7
34.6
35.4
36.3
37.1
38.0
38.8
39.6
40.5
41.3
42.2
43.0
43.9
44.7
45.5
2.2
3.6
4.4
5.1
5.8
6.6
7.3
8.0
8.7
9.5
10.2
10.9
11.6
12.4
13.1
13.8
14.6
15.3
16.0
16.7
17.5
18.2
18.9
19.7
20.4
21.1
21.8
22.6
23.3
24.0
24.7
25.5
26.2
26.9
27.7
28.4
29.1
29.8
30.6
31.3
32.0
32.8
33.5
34.2
34.9
35.7
36.4
37.1
37.8
38.6
39.3
2.3
3.1
3.8
4.4
5.0
5.7
6.3
6.9
7.5
8.2
8.8
9.4
10.0
10.7
11.3
11.9
12.6
13.2
13.8
14.4
15.1
15.7
16.3
17.0
17.6
18.2
18.8
19.5
20.1
20.7
21.4
22.0
22.6
23.2
23.9
24.5
25.1
25.8
26.4
27.0
27.6
28.3
28.9
29.5
30.1
30.8
31.4
32.0
32.7
33.3
33.9
2.4
2.7
3.3
3.8
4.3
4.9
5.4
6.0
6.5
7.0
7.6
8.1
8.7
9.2
9.8
10.3
10.8
11.4
11.9
12.5
13.0
13.6
14.1
14.6
15.2
15.7
16.3
16.8
17.3
17.9
18.4
19.0
19.5
20.1
20.6
21.1
21.7
22.2
22.8
23.3
23.8
24.4
24.9
25.5
26.0
26.6
27.1
27.6
28.2
28.7
29.3
2.5
2.3
2.8
3.3
3.7
4.2
4.7
5.1
5.6
6.1
6.5
7.0
7.5
8.0
8.4
8.9
9.4
9.8
10.3
10.8
11.2
11.7
12.2
12.6
13.1
13.6
14.0
14.5
15.0
15.4
15.9
16.4
16.8
17.3
17.8
18.2
18.7
19.2
19.6
20.1
20.6
21.0
21.5
22.0
22.5
22.9
23.4
23.9
24.3
24.8
25.3
2.6
2.0
2.4
2.8
3.2
3.6
4.0
4.4
4*8
5.2
5.7
6.1
6.5
6.9
7.3
7.7
8.1
8.5
8.9
9.3
9.7
10.1
10.5
10.9
11.3
11.7
12.1
12.5
12.9
13.3
13.7
14.1
14.5
14.9
15.3
15.7
16.1
16.5
17.0
17.4
17.8
18.2
18.6
19.0
19.4
19.8
20.2
20.6
21.0
21.4
21.8
2.7
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.2
4.5
4.9
5.2
5.6
5.9
6.3
6.6
7.0
7.3
7.7
8.0
8.4
8.7
9.1
9.4
9.8
10.1
10.5
10.8
11.1
11.5
11.8
12.2
12.5
12.9
13.2
13.6
13.9
14.3
14.6
15.0
15.3
15.7
16.0
16.4
16.7
17.1
17.4
17.8
18.1
18.5
18.8
2.8
1.5
1.8
2.1
2.4
2.7
3.0
3.3
3.6
3.9
4.2
4.5
4.8
5.1
5.4
5.7
6.0
6.3
6.6
6.9
7.2
7.5
7.8
8.1
8.4
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.7
15.0
15.3
15.6
15.9
16.2
2.9
1.3
1.6
1.8
2.1
2.3
2.6
2.9
3.1
3.4
3.6
3.9
4.2
4.4
4.7
4.9
5.2
5.4
5.7
6.0
6.2
6.5
6.7
7.0
7.3
7.5
7.8
8.0
8.3
8.6
8.8
9.1
9.3
9.6
9.9
10.1
10.4
10.6
10.9
11.2
11.4
11.7
11.9
12.2
12.5
12.7
13.0
13.2
13.5
13.7
14.0
58
-------
Table 15. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
1.1
1.3
1.6
1.8
2.0
2.2
2.5
2.7
2.9
3.1
3.4
3.6
3.8
4.0
4.3
4.5
4.7
4.9
5.1
5.4
5.6
5.8
6.0
6.3
6.5
6.7
6.9
7.2
7.4
7.6
7.8
8.1
8.3
8.5
8.7
9.0
9.2
9.4
9.6
9.9
10.1
10.3
10.5
10.7
11.0
11.2
11.4
11.6
11.9
12.1
3.1
1.0
1.2
1.4
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.0
10.2
10.4
3.2
0.8
1.0
1.2
1.3
1.5
1.7
1.8
2.0
2.2
2.3
2.5
2.7
2.8
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.2
4.3
4.5
4.7
4.8
5.0
5.2
5.3
5.5
5.7
5.8
6.0
6.2
6.3
6.5
6.7
6.8
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.2
8.3
8.5
8.7
8.8
9.0
3.3
0.7
0.9
1.0
1.2
1.3
1.4
1.6
1.7
1.9
2.0
2.2
2.3
2.4
2.6
2.7
2.9
3.0
3.2
3.3
3.5
3.6
3.7
3.9
4.0
4.2
4.3
4.5
4.6
4.7
4.9
5.0
5.2
5.3
5.5
5.6
5.8
5.9
6.0
6.2
6.3
6.5
6.6
6.8
6.9
7.1
7.2
7.3
7.5
7.6
7.8
3.4
0.6
0.7
0.9
1.0
1.1
1.2
1.4
1.5
1.6
1.7
1.9
2.0
2.1
2.2
2.4
2.5
2.6
2.7
2.9
3.0
3.1
3.2
3.4
3.5
3.6
3.7
3.8
4.0
4.1
4.2
4.3
4.5
4.6
4.7
4.8
5.0
5.1
5.2
5.3
5.5
5.6
5.7
5.8
6.0
6.1
6.2
6.3
6.5
6.6
6.7
3.5
0.5
0.6
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.7
5.8
3.6
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
3.7
0.4
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.4
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.2
2.2
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.9
3.0
3.0
3.1
3.2
3.3
3.4
3.4
3.5
3.6
3.7
3.8
3.8
3.9
4.0
4.1
4.1
4.2
4.3
3.8
0.3
0.4
0.5
0.6
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
3.6
3.7
3.9
0.3
0.4
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.5
1.6
1.7
1.7
1.8
1.8
1.9
2.0
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.0
3.1
3.1
3.2
59
-------
Table 15. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4
0.
0.
Oo
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
.0
26
31
36
41
46
51
56
62
67
72
77
82
87
92
97
03
08
13
18
23
28
33
38
44
49
54
59
64
69
74
80
85
90
95
00
05
10
15
21
26
31
36
41
46
51
56
62
67
72
77
4.1
0.22
0.27
0.31
0.35
0.40
0.44
0.49
0.53
0.58
0.62
0.66
0.71
0.75
0.80
0.84
0.89
0.93
0.97
1.02
1.06
1.11
1.15
1.19
1.24
1.28
1.33
1.37
1.42
1.46
1.50
1.55
1.59
1.64
1.68
1.73
1.77
1.81
1.86
1.90
1.95
1.99
2.04
2.08
2.12
2.17
2.21
2.26
2.30
2.35
2.39
4.2
0.19
0.23
0.27
0.31
0.34
0.38
0.42
0.46
0.50
0.53
0.57
0.61
0.65
0.69
0.73
0.76
0.80
0.84
0.88
0.92
0.95
0.99
1.03
1,07
1.11
1.15
1.18
1.22
1.26
1.30
1.34
1.38
1.41
1.45
1.49
1.53
1.57
1.60
1.64
1.68
1.72
1.76
1.80
1.83
1.87
1.91
1.95
1.99
2.02
2.06
4.3
0.16
0.20
0.23
0.26
0.30
0.33
0.36
0.40
0.43
0.46
0.49
0.53
0.56
0.59
0.63
0.66
0.69
0.73
0.76
0.79
0.82
0.86
0.89
0.92
0.96
0.99
1.02
1.05
1.09
1.12
1.15
1.19
1.22
1.25
1.29
1.32
1.35
1.38
1.42
1.45
1.48
1.52
1.55
1.58
1.62
1.65
1.68
1.71
1.75
1.78
4.4
0.14
0.17
0.20
0.23
0.26
0.28
0.31
0.34
0.37
0.40
0.43
0.46
0.48
0.51
0.54
0.57
0.60
0.63
0.65
0.68
0.71
0.74
0.77
0.80
0.82
0.85
0.88
0.91
0.94
0.97
1.00
1.02
1.05
1.08
1.11
1.14
1.17
1.19
1.22
1.25
1.28
1.31
1.34
1.37
1.39
1.42
1.45
1.48
1.51
1.54
4.5
0.12
0.15
0.17
0.20
0.22
0.25
0.27
0.29
0.32
0.34
0.37
0.39
0.42
0.44
0.47
0.49
0.52
0.54
0.56
0.59
0.61
0.64
0.66
0.69
0.71
0.74
0.76
0.79
0.81
0.83
0.86
0.88
0.91
0.93
0.96
0.98
1.01
1.03
1.06
1.08
1.10
1.13
1.15
1.18
1.20
1.23
1.25
1.28
1.30
1.33
4.6
0.11
0.13
0.15
0.17
0.19
0.21
0.23
0.25
0.28
0.30
0.32
0.34
0.36
0.38
0.40
0.42
0.44
0.47
0.49
0.51
0.53
0.55
0.57
0.59
0.61
0.64
0.66
0.68
0.70
0.72
0.74
0.76
0.78
0.80
0.83
0.85
0.87
0.89
0.91
0.93
0.95
0.97
1.00
1.02
1.04
1.06
1.08
1.10
1.12
1.14
4.7
0.09
0.11
0.13
0.15
0.16
0.18
0.20
0.22
0.24
0.26
0.27
0.29
0.31
0.33
0.35
0.37
0.38
0.40
0.42
0.44
0.46
0.48
0.49
0.51
0.53
0.55
0.57
0.58
0.60
0.62
0.64
0.66
0.68
0.69
0.71
0.73
0.75
0.77
0.79
0.80
0.82
0.84
0.86
0.88
0.90
0.91
0.93
0.95
0.97
0.99
4.8
0.08
0.09
0.11
0.13
0.14
0.16
0.17
0.19
0.21
0.22
0.24
0.25
0.27
0.28
0.30
0.32
0.33
0.35
0.36
0.38
0.39
0.41
0.43
0.44
0.46
0.47
0.49
0.50
0.52
0.54
0.55
0.57
0.58
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.71
0.73
0.74
0.76
0.77
0.79
0.80
0.82
0.84
0.85
4.9
0.07
0.08
0.10
0.11
0.12
0.14
0.15
0.16
0.18
0.19
0.20
0.22
0.23
0.25
0.26
0.27
0.29
0.30
0.31
0.33
0.34
0.35
0.37
0.38
0.39
0.41
0.42
0.44
0.45
0.46
0.48
0.49
0.50
0.52
0.53
0.54
0.56
0.57
0.59
0.60
0.61
0.63
0.64
0.65
0.67
0.68
0.69
0.71
0.72
0.74
60
-------
Table 15. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
5
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
.0
06
07
08
09
11
12
13
14
15
16
18
19
20
21
22
23
25
26
27
28
29
31
32
33
34
35
36
38
39
40
41
42
43
45
46
47
48
49
51
52
53
54
55
56
58
59
60
61
62
63
5.1
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
0.54
0.55
5.2
0.04
0.05
0.06
0.07
0.08
0.09
0.10
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.45
0.46
0.47
5.3
0.04
0.05
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.11
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.17
0.18
0.19
0.20
0.20
0.21
0.22
0.23
0.23
0.24
0.25
0.26
0.26
0.27
0.28
0.29
0.29
0.30
0.31
0.32
0.32
0.33
0.34
0.35
0.35
0.36
0.37
0.38
0.39
0.39
0.40
0.41
5.4
0.03
0.04
0.05
0.05
0.06
0.07
0.07
0.08
0.08
0.09
0.10
0.10
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.16
0.16
0.17
0.18
0.18
0.19
0.20
0.20
0.21
0.22
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.29
0.29
0.30
0.31
0.31
0.32
0.33
0.33
0.34
0.35
0.35
5.5
0.03
0.03
0.04
0.04
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.24
0.24
0.25
0.25
0.26
0.26
0.27
0.28
0.28
0.29
0.29
0.30
0.30
5.6
0.02
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.25
0.25
0.26
0.26
5.7
0.02
0.03
0.03
0.03
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.10
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.21
0.22
0.22
0.23
5.8
0.02
0.02
0.03
0.03
0.03
0.04
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.07
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.10
0.11
0.11
0.12
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.14
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.17
0.18
0.18
0.18
0.19
0.19
0.20
5.9
0.02
0.02
0.02
0.02
0.03
0.03
0.03
0.04
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.06
0.07
0.07
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.10
0.11
0.11
0.11
0.12
0.12
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.16
0.17
0.17
61
-------
Table 15. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 6.0 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9
50T013T6T2.010.009.007.006.006.005.004.004
60 .016 .014 .012 .010 .009 .008 .007 .006 .005 .004
70 .019 .016 .014 .012 .010 .009 .008 .007 .006 .005
80 .022 .019 .016 .014 .012 .010 .009 .008 .007 .006
90 .024 .021 .018 .016 .013 .012 .010 .009 .007 .006
100 .027 .023 .020 .017 .015 .013 .011 .010 .008 .007
110 .030 .026 .022 .019 .016 .014 .012 .011 .009 .008
120 .032 .028 .024 .021 .018 .015 .013 .012 .010 .009
130 .035 .030 .026 .022 .019 .017 .014 .012 .011 .009
140 .038 .033 .028 .024 .021 .018 .016 .013 .012 .010
150 .040 .035 .030 .026 .022 .019 .017 .014 .012 .011
160 .043 .037 .032 .028 .024 .021 .018 .015 .013 .011
170 .046 .039 .034 .029 .025 .022 .019 .016 .014 .012
180 .048 .042 .036 .031 .027 .023 .020 .017 .015 .013
190 .051 .044 .038 .033 .028 .024 .021 .018 .016 .014
200 .054 .046 .040 .035 .030 .026 .022 .019 .017 .014
210 .057 .049 .042 .036 .031 .027 .023 .020 .017 .015
220 .059 .051 .044 .038 .033 .028 .024 .021 .018 .016
230 .062 .053 .046 .040 .034 .030 .026 .022 .019 .016
240 .065 .056 .048 .042 .036 .031 .027 .023 .020 .017
250 .067 .058 .050 .043 .037 .032 .028 .024 .021 .018
260 .070 .060 .052 .045 .039 .033 .029 .025 .022 .019
270 .073 .063 .054 .047 .040 .035 .030 .026 .022 .019
280 .075 .065 .056 .048 .042 .036 .031 .027 .023 .020
290 .078 .067 .058 .050 .043 .037 .032 .028 .024 .021
300 .081 .070 .060 .052 .045 .039 .033 .029 .025 .021
310 .083 .072 .062 .054 .046 .040 .034 .030 .026 .0.22
320 .086 .074 .064 .055 .048 .041 .036 .031 .026 .023
330 .089 .077 .066 .057 .049 .043 .037 .032 .027 .024
340 .092 .079 .068 .059 .051 .044 .038 .033 .028 .024
350 .094 .081 .070 .061 .052 .045 .039 .034 .029 .025
360 .097 .084 .072 .062 .054 .046 .040 .035 .030 .026
370 .100 .086 .074 .064 .055 .048 .041 .035 .031 .026
380 .102 .088 .076 .066 .057 .049 .042 .036 .031 .027
390 .105 .091 .078 .067 .058 .050 .043 .037 .032 .028
400 .108 .093 .080 .069 .060 .052 .044 .038 .033 .029
410 .110 .095 .082 .071 .061 .053 .046 .039 .034 .029
420 .113 .098 .084 .073 .063 .054 .047 .040 .035 .030
430 .116 .100 .086 .074 .064 .055 .048 .041 .036 .031
440 .118 .102 .088 .076 .066 .057 .049 .042 .036 .031
450 .121 .105 .090 .078 .067 .058 .050 .043 .037 .032
460 .124 .107 .092 .080 .069 .059 .051 .044 .038 .033
470 .127 .109 .094 .081 .070 .061 .052 .045 .039 .034
480 .129 .111 .096 .083 .072 .062 .053 .046 .040 .034
490 .132 .114 .098 .085 .073 .063 .054 .047 .041 .035
500 .135 .116 .100 .086 .075 .064 .056 .048 .041 .036
510 .137 .118 .102 .088 .076 .066 .057 .049 .042 .036
520 .140 .121 .104 .090 .078 .067 .058 .050 .043 .037
530 .143 .123 .106 .092 .079 .068 .059 .051 .044 .038
540 .145 .125 .108 .093 .081 .070 .060 .052 .045 .039
62
-------
Table 15. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 7.0 7.1 7.2 7.3 7.4 7.5 7.6 7.7 7.8 7.9
507003T003T002.002.002.001.001.001.001.001
60 .004 .003 .003 .002 .002 .002 .002 .001 .001 .001
70 .004 .004 .003 .003 .002 .002 .002 .002 .001 .001
80 .005 .004 .004 .003 .003 .002 .002 .002 .002 .001
90 .006 .005 .004 .004 .003 .003 .002 .002 .002 .001
100 .006 .005 .005 .004 .003 .003 .003 .002 .002 .002
110 .007 .006 .005 .004 .004 .003 .003 .002 .002 .002
120 .007 .006 .006 .005 .004 .004 .003 .003 .002 .002
130 .008 .007 .006 .005 .004 .004 .003 .003 .002 .002
140 .009 .007 .006 .006 .005 .004 .004 .003 .003 .002
150 .009 .008 .007 .006 .005 .004 .004 .003 .003 .002
160 .010 .009 .007 .006 .005 .005 .004 .004 .003 .003
170 .010 .009 .008 .007 .006 .005 .004 .004 .003 .003
180 .011 .010 .008 .007 .006 .005 .005 .004 .003 .003
190 .012 .010 .009 .008 .006 .006 .005 .004 .004 .003
200 .012 .011 .009 .008 .007 .006 .005 .004 .004 .003
210 .013 .011 .010 .008 .007 .006 .005 .005 .004 .003
220 .014 .012 .010 .009 .008 .006 .006 .005 .004 .004
230 .014 .012 .011 .009 .008 .007 .006 .005 .004 .004
240 .015 .013 .011 .010 .008 .007 .006 .005 .005 .004
250 .015 .013 .011 .010 .009 .007 .006 .005 .005 .004
260 .016 .014 .012 .010 .009 .008 .007 .006 .005 .004
270 .017 .014 .012 .011 .009 .008 .007 .006 .005 .004
280 .017 .015 .013 .011 .010 .008 '.007 .006 .005 .005
290 .018 .015 .013 .011 .010 .009 .007 .006 .006 .005
300 .018 .016 .014 .012 .010 .009 .008 .007 .006 .005
310 .019 .016 .014 .012 .011 .009 .008 .007 .006 .005
320 .020 .017 .015 .013 .011 .009 .008 .007 .006 .005
330 .020 .018 .015 .013 .011 .010 .008 .007 .006 .005
340 .021 .018 .016 .013 .012 .010 .009 .007 .006 .006
350 .022 .019 .016 .014 .012 .010 .009 .008 .007 .006
360 .022 .019 .017 .014 .012 .011 .009 .008 .007 .006
370 .023 .020 .017 .015 .013 .011 .009 .008 .007 .006
380 .023 .020 .017 .015 .013 .011 .010 .008 .007 .006
390 .024 .021 .018 .015 .013 .012 .010 .009 .007 .006
400 .025 .021 .018 .016 .014 .012 .010 .009 .008 .007
410 .025 .022 .019 .016 .014 .012 .010 .009 .008 .007
420 .026 .022 .019 .017 .014 .012 .011 .009 .008 .007
430 .027 .023 .020 .017 .015 .013 .011 .009 .008 .007
440 .027 .023 .020 .017 .015 .013 .011 .010 .008 .007
450 .028 .024 .021 .018 .015 .013 .011 .010 .009 .007
460 .028 .024 .021 .018 .016 .014 .012 .010 .009 .008
470 .029 .025 .022 .019 .016 .014 .012 .010 .009 .008
480 .030 .026 .022 .019 .016 .014 .012 .011 .009 .008
490 .030 .026 .023 .019 .017 .014 .012 .011 .009 .008
500 .031 .027 .023 .020 .017 .015 .013 .011 .009 .008
510 .031 .027 .023 .020 .017 .015 .013 .011 .010 .008
520 .032 .028 .024 .021 .018 .015 .013 .011 .010 .009
530 .033 .028 .024 .021 .018 .016 .013 .012 .010 .009
540 .033 .029 .025 .021 .018 .016 .014 .012 .010 .009
63
-------
Table 16. List of Neutral Organic Chemicals used to develop the
Daphnid 16-d LC50 SAR by Hermans, et al. (1984).
16-d LC50log
Chemical (mg/L) Kow
Monochlorobenzene25.82.81
4-Chlorotoluene 3.6 3.31
1,2,4-Trichlorobenzene 2.7 4.20
1,2,3,4-Tetrachlorobenzene 0.54 4.94
Pentachlorobenzene 0.23 5.69
64
-------
NEUTRAL ORGANICS
DAPHNID 16-d EC50 (Reproduction)
ESTIMATED TOXICITY: We developed the daphnid 16-d EC50 values
presented in Table 17 from the SAR developed by Hermans, et al.
(1984). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR reported by Hermans, et al.
is:
log (1/LC50)= 0.72 log Kow - 3.05
LC50 is in micromoles per liter; N=5; Coefficient of
Determination (R2)= (0.990)
APPLICATION:
This SAR may be used to estimate toxicity for the following
classes of neutral organic (non-reactive, non-ionizable)
compounds:
1. Aromatic hydrocarbons
2. Halogenated aromatic hydrocarbons
3. Halogenated aliphatic hydrocarbons
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to
other classes of non-reactive, non-electrolytic organic
compounds, such as: "
1. Alcohols
2. Ketones
3. Ethers
4. Alkyl halides
5. Aryl halides
6. Sulfides and di-sulfides
This SAR can be applied to some classes of reactive organic
compounds which show excess toxicity to fish, such as:
1. Benzotriazoles
2. Phthalate esters
3. Esters
LIMITATIONS:
This SAR can be applied to chemicals with log Kow values
up to and including 8.0. If the estimated toxicity exceeds the
water solubility of the compound (measured or estimated), a test
duration of greater than 16 days may be required for proper
expression of toxicity. Also, effects to 50% of the daphnids
would not be expected in a saturated solution during an exposure
period of 16 days.
65
-------
This SAR does not apply to chemicals with log Kow values
greater than 8.0. For chemicals with higher Kow values, no
adverse effects are expected in a saturated solution.
REFERENCE:
Hermans J, H Canton, P Janssen, and R De Jong. 1984.
Quantitative structure-activity relationships and toxicity
studies of mixtures of chemicals with anaesthetic potency: Acute
lethal and sublethal toxicity to Daphnia macma. Aquatic
Toxicology 5:143-154.
66
-------
Table 17. Neutral Organics: Daphnid 16-d EC50 values (mg/L) based
on a SAR by Hermans, et al. (1984).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
11
13
15
17
19
21
24
26
28
30
32
34
36
38
41
43
45
47
49
51
53
56
58
60
62
64
66
68
71
73
75
77
79
81
83
86
88
90
92
94
96
98
100
103
105
107
109
111
113
115
1.1
9
11
13
14
16
18
20
22
24
25
27
29
31
33
34
36
38
40
42
43
45
47
49
51
53
54
56
58
60
62
63
65
67
69
71
72
74
76
78
80
82
83
85
87
89
91
92
94
96
98
1.2
8
9
11
12
14
15
17
18
20
21
23
25
26
28
29
31
32
34
35
37
38
40
41
43
45
46
48
49
51
52
54
55
57
58
60
61
63
64
66
68
69
71
72
74
75
77
78
80
81
83
1.3
7
8
9
10
12
13
14
16
17
18
20
21
22
23
25
26
27
29
30
31
33
34
35
36
38
39
40
42
43
44
46
47
48
49
51
52
53
55
56
57
59
60
61
62
64
65
66
68
69
70
1.4
6
7
8
9
10
11
12
13
14
15
17
18
19
20
21
22
23
24
25
26
28
29
30
31
32
33
34
35
36
37
39
40
41
42
43
44
45
46
47
48
50
51
52
53
54
55
56
57
58
59
1.5
5
6
7
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
49
50
1.6
4
5
6
6
7
8
9
9
10
11
12
13
13
14
15
16
17
17
18
19
20
21
21
22
23
24
25
25
26
27
28
28
29
30
31
32
32
33
34
35
36
36
37
38
39
40
40
41
42
43
1.7
3
4
5
5
6
7
7
8
9
9
10
11
11
12
13
13
14
15
15
16
17
17
18
19
19
20
21
21
22
23
23
24
25
25
26
27
27
28
29
29
30
31
31
32
33
33
34
35
36
36
1.8
3
3
4
5
5
6
6
7
7
8
9
9
10
10
11
11
12
12
13
14
14
15
15
16
16
17
18
18
19
19
20
20
21
22
22
23
23
24
24
25
26
26
27
27
28
28
29
30
30
31
1.9
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
13
14
14
15
15
16
16
17
17
18
IB
19
19
20
20
21
21
22
22
23
23
24
24
25
25
25
26
67
-------
Table 17. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
2.0
2.4
2.9
3.3
3.7
4.1
4.5
4.9
5.3
5.7
6.1
6.5
6.9
7.3
7.7
8.1
8.6
9.0
9.4
9.8
10.2
10.6
11.0
11.4
11.8
12.2
12.6
13.0
13.4
13.9
14.3
14.7
15.1
15.5
15.9
16.3
16.7
17.1
17.5
17.9
18.3
18.7
19.1
19.6
20.0
20.4
20.8
21.2
21.6
22.0
2.1
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.1
4.5
4.8
5.2
5.5
5.9
6.2
6.6
6.9
7.2
7.6
7.9
8.3
8.6
9.0
9.3
9.7
10.0
10.4
10.7
11.0
11.4
11.7
12.1
12.4
12.8
13.1
13.5
13.8
14.2
14.5
14.8
15.2
15.5
15.9
16.2
16.6
16.9
17.3
17.6
17.9
18.3
18.6
2.2
1.5
1.8
2.0
2.3
2.6
2.9
3.2
3.5
3.8
4.1
4.4
4.7
5.0
5.3
5.6
5.8
6.1
6.4
6.7
7.0
7.3
7.6
7.9
8.2
8.5
8.8
9.1
9.4
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.7
14.0
14.3
14.6
14.9
15.2
15.5
15.8
2.3
1.2
1.5
1.7
2.0
2.2
2.5
2.7
3.0
3.2
3.5
3.7
4.0
4.2
4.5
4.7
5.0
5.2
5.5
5.7
5.9
6.2
6.4
6.7
6.9
7.2
7.4
7.7
7.9
8.2
8.4
8.7
8.9
9.2
9.4
9.7
9.9
10.2
10.4
10.7
10.9
11.1
11.4
11.6
11.9
12.1
12.4
12.6
12.9
13.1
13.4
2.4
1.0
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.2
5,5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.7
9.9
10.1
10.3
10.5
10.7
10.9
11.1
11.3
2.5
0.9
1.1
1.2
1.4
1.6
1.8
2.0
2.1
2.3
2.5
2.7
2.8
3.0
3.2
3.4
3.6
3.7
3.9
4.1
4.3
4.4
4.6
4.8
5.0
5.2
5.3
5.5
5.7
5.9
6.0
6.2
6.4
6.6
6.8
6.9
7.1
7.3
7.5
7.6
7.8
8.0
8.2
8.4
8.5
8.7
8.9
9.1
9.2.
9.4
9.6
2.6
0.8
0.9
1.1
1.2
1.4
1.5
1.7
1.8
2.0
2.1
2.3
2.4
2.6
2.7
2.9
3.0
3.2
3.3
3.5
3.6
3.8
3.9
4.1
4.2
4.4
4.5
4.7
4.8
5.0
5.1
5.3
5.4
5.6
5.7
5.9
6.0
6.2
6.3
6.5
6.6
6.8
6.9
7.1
7.2
7.4
7.5
7.7
7.8
8.0
8.1
2.7
0.6
0.8
0.9
1.0
1.1
1.3
1.4
1.5
1.7
1.8
1.9
2.0
2.2
2.3
2.4
2.6
2.7
2.8
2.9
3.1
3.2
3.3
3.4
3.6
3.7
3.8
4.0
4.1
4.2
4.3
4.5
4.6
4.7
4.9
5.0
5.1
5.2
5.4
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.5
6.6
6.8
6.9
2.8
0.5
0.6
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.5
5.6
5.7
5.8
2.9
0.5
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
4.9
68
-------
Table 17. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
0.4
0.5
0.5
0.6
0.7
0.8
0.9
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.3
2.4
2.5
2.6
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.3
3.4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.0
4.1
4.2
3.1
0.3
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.9
0.9
1.0
1.1
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.8
1.8
1.9
2.0
2.0
2.1
2.2
2.2
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
3.2
0.3
0.3
0.4
0.4
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.7
1.8
1.8
1.9
2.0
2.0
2.1
2.1
2.2
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.6
2.7
2.7
2.8
2.8
2.9
3.0
3.0
3.3
0.2
0.3
0.3
0.4
0.4
0.5
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.7
1.7
1.7
1.8
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.2
2.2
2.3
2.3
2.4
2.4
2.5
2.5
2.5
3.4
0.2
0.2
0.3
0.3
0.4
0.4
0.4
0.5
0.5
0.6
0.6
0.6
0.7
0.7
0.8
0.8
0.8
0.9
0.9
1.0
1.0
1.0
1.1
1.1
1.2
1.2
1.2
1.3
1.3
1.4
1.4
1.4
1.5
1.5
1.6
1.6
1.6
1.7
1.7
1.8
1.8
1.8
1.9
1.9
2.0
2.0
2.0
2.1
2.1
2.2
3.5
0.2
0.2
0.2
0.3
0.3
0.3
0.4
0.4
0.4
0.5
0.5
0.5
0.6
0.6
0.6
0.7
0.7
0.7
0.8
0.8
0.8
0.9
0.9
0.9
1.0
1.0
1.1
1.1
1.1
1.2
1.2
1.2
1.3
1.3
1.3
1.4
1.4
1.4
1.5
1.5
1.5
1.6
1.6
1.6
1.7
1.7
1.7
1.8
1.8
1.8
3.6
0.1
0.2
0.2
0.2
0.3
0.3
0.3
0.3
0.4
0.4
0.4
0.5
0.5
0.5
0.5
0.6
0.6
0.6
0.7
0.7
0.7
0.7
0.8
0.8
0.8
0.9
0.9
0.9
0.9
1.0
1.0
1.0
1.1
1.1
1.1
1.1
1.2
1.2
1.2
1.3
1.3
1.3
1.3
1.4
1.4
1.4
1.5
1.5
1.5
1.6
3.7
0.1
0.1
0.2
0.2
0.2
0.2
0.3
0.3
0.3
0.3
0.4
0.4
0.4
0.4
0.5
0.5
0.5
0.5
0.6
0.6
0.6
0.6
0.7
0.7
0.7
0.7
0.8
0.8
0.8
0.8
0.9
0.9
0.9
0.9
0.9
1.0
1.0
1.0
1.0
1.1
1.1
1.1
1.1
1.2
1.2
1.2
1.2
1.3
1.3
1.3
3.8
0.1
0.1
0.1
0.2
0.2
0.2
0.2
0.2
0.3
0.3
0.3
0.3
0.4
0.4
0.4
0.4
0.4
0.5
0.5
0.5
0.5
0.5
0.6
0.6
0.6
0.6
0.6
0.7
0.7
0.7
0.7
0.7
0.8
0.8
0.8
0.8
0.8
0.9
0.9
0.9
0.9
0.9
1.0
1.0
1.0
1.0
1.1
1.1
1.1
1.1
3.9
0.1
0.1
0.1
0.1
0.2
0.2
0.2
0.2
0.2
0.2
0.3
0.3
0.3
0.3
0.3
0.3
0.4
0.4
0.4
0.4
0.4
0.5
0.5
0.5
0.5
0.5
0.5
0.6
0.6
0.6
0.6
0.6
0.6
0.7
0.7
0.7
0.7
0.7
0.8
0.8
0.8
0.8
0.8
0.8
0.9
0.9
0.9
0.9
0.9
0.9
69
-------
Table 17. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
.0
07
09
10
12
13
15
16
18
19
21
22
24
25
27
28
30
31
33
34
35
37
38
40
41
43
44
46
47
49
50
52
53
55
56
58
59
61
62
64
65
67
68
70
71
72
74
75
77
78
80
4.1
0.06
0.08
0.09
0.10
0.11
0.13
0.14
0.15
0.16
0.18
0.19
0.20
0.21
0.23
0.24
0.25
0.26
0.28
0.29
0.30
0.31
0.33
0.34
0.35
0.36
0.38
0.39
0.40
0.41
0.43
0.44
0.45
0.46
0.48
0.49
0.50
0.51
0.53
0.54
0.55
0.56
0.58
0.59
0.60
0.61
0.63
0.64
0.65
0.66
0.68
4.2
0.05
0.06
0.07
0.08
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
0.54
0.55
0.56
0.57
4.3
0.04
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
4.4
0.04
0.05
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.11
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.18
0.18
0.19
0.20
0.21
0.21
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.27
0.28
0.29
0.30
0.30
0.31
0.32
0.33
0.34
0.34
0.35
0.36
0.37
0.37
0.38
0.39
0.40
0.40
0.41
4.5
0.03
0.04
0.05
0.05
0.06
0.06
0.07
0.08
0.08
0.09
0.10
0.10
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.15
0.16
0.17
0.17
Ool8
0.19
0.19
0.20
0.21
0.21
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.26
0.27
0.28
0.28
0.29
0.30
0.30
0.31
0.32
0.32
0.33
0.34
0.34
0.35
4.6
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.16
0.17
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.24
0.24
0.25
0.25
0.26
0.26
0.27
0.27
0.28
0.28
0.29
0.30
4.7
0.02
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.25
0.25
4.8
0.02
0.02
0.03
0.03
0.04
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.07
0.07
0.07
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.11
0.11
0.11
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.18
0.18
0.18
0.19
0.19
0.20
0.20
0.20
0.21
0.21
4.9
0.02
0.02
0.02
0.03
0.03
0.03
0.04
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.06
0.07
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.10
0.11
0.11
0.11
0.12
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.17
0.18
0.18
70
-------
Table 17. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 5.0 5.1 5.2 5.3 5.4 5.5 5.6 5.7 5.8 5.9
so 7014Tol2 rbToToo9 TOOT Tooe .005 .004 .004 .003
60 .017 .014 .012 .010 .009 .007 .006 .005 .004 .004
70 .020 .017 .014 .012 .010 .009 .007 .006 .005 .004
80 .023 .019 .016 .014 .012 .010 .008 .007 .006 .005
90 .025 .021 .018 .015 .013 .011 .009 .008 .007 .006
100 .028 .024 .020 .017 .015 .012 .010 .009 .007 .006
110 .031 .026 .022 .019 .016 .014 .011 .010 .008 .007
120 .034 .029 .024 .021 .017 .015 .013 .011 .009 .008
130 .037 .031 .026 .022 .019 .016 .014 .011 .010 .008
140 .039 .033 .028 .024 .020 .017 .015 .012 .010 .009
150 .042 .036 .030 .026 .022 .018 .016 .013 .011 .010
160 .045 .038 .032 .027 .023 .020 .017 .014 .012 .010
170 .048 .041 .034 .029 .025 .021 .018 .015 .013 .011
180 .051 .043 .036 .031 .026 .022 .019 .016 .013 .011
190 .054 .045 .038 .033 .028 .023 .020 .017 .014 .012
200 .056 .048 .040 .034 .029 .025 .021 .018 .015 .013
210 .059 .050 .042 .036 .030 .026 .022 .019 .016 .013
220 .062 .053 .045 .038 .032 .027 .023 .019 .016 .014
230 .065 .055 .047 .039 .033 .028 .024 .020 .017 .015
240 .068 .057 .049 .041 .035 .030 .025 .021 .018 .015
250 .070 .060 .051 .043 .036 .031 .026 .022 .019 .016
260 .073 .062 .053 .045 .038 .032 .027 .023 .019 .016
270 .076 .064 .055 .046 .039 .033 .028 .024 .020 .017
280 .079 .067 .057 .048 .041 .034 .029 .025 .021 .018
290 .082 .069 .059 .050 .042 .036 .030 .026 .022 .018
300 .085 .072 .061 .051 .044 .037 .031 .026 .022 .019
310 .087 .074 .063 .053 .045 .038 .032 .027 .023 .020
320 .090 .076 .065 .055 .046 .039 .033 .028 .024 .020
330 .093 .079 .067 .057 .048 .041 .034 .029 .025 .021
340 .096 .081 .069 .058 .049 .042 .035 .030 .025 .022
350 .099 .084 .071 .060 .051 .043 .036 .031 .026 .022
360 .101 .086 .073 .062 .052 .044 .038 .032 .027 .023
370 .104 .088 .075 .063 .054 .046 .039 .033 .028 .023
380 .107 .091 .077 .065 .055 .047 .040 .034 .028 .024
390 .110 .093 .079 .067 .057 .048 .041 .034 .029 .025
400 .113 .096 .081 .069 .058 .049 .042 .035 .030 .025
410 .116 .098 .083 .070 .060 .050 .043 .036 .031 .026
420 .118 .100 .085 .072 .061 .052 .044 .037 .031 .027
430 .121 .103 .087 .074 .062 .053 .045 .038 .032 .027
440 .124 .105 .089 .075 .064 .054 .046 .039 .033 .028
450 .127 .107 .091 .077 .065 .055 .047 .040 .034 .029
460 .130 .110 .093 .079 .067 .057 .048 .041 .034 .029
470 .132 .112 .095 .081 .068 .058 .049 .042 .035 .030
480 .135 .115 .097 .082 .070 .059 .050 .042 .036 .030
490 .138 .117 .099 .084 .071 .060 .051 .043 .037 .031
500 .141 .119 .101 .086 .073 .062 .052 .044 .037 .032
510 .144 .122 .103 .087 .074 .063 .053 .045 .038 .032
520 .147 .124 .105 .089 .076 .064 .054 .046 .039 .033
530 .149 .127 .107 .091 .077 .065 .055 .047 .040 .034
540 .152 .129 .109 .093 .078 .066 .056 .048 .040 .034
71
-------
Table 17. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol. __^_
Weight 6.0 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9
50.003.002.002.002.001.001.001.001.001.001
60 .003 .003 .002 .002 .002 .001 .001 .001 .001 .001
70 .004 .003 .003 .002 .002 .002 .001 .001 .001 .001
80 .004 .004 .003 .003 .002 .002 .002 .001 .001 .001
90 .005 .004 .003 .003 .002 .002 .002 .002 .001 .001
100 .005 .005 .004 .003 .003 .002 .002 .002 .001 .001
110 .006 .005 .004 .004 .003 .003 .002 .002 .002 .001
120 .006 .005 .005 .004 .003 .003 .002 .002 .002 .001
130 .007 .006 .005 .004 .004 .003 .003 .002 .002 .002
140 .008 .006 .005 .005 .004 .003 .003 .002 .002 .002
150 .008 .007 .006 .005 .004 .004 .003 .003 .002 .002
160 .009 .007 .006 .005 .004 .004 .003 .003 .002 .002
170 .009 .008 .007 .006 .005 .004 .003 .003 .002 .002
180 .010 .008 .007 .006 .005 .004 .004 .003 .003 .002
190 .010 .009 .007 .006 .005 .004 .004 .003 .003 .002
200 .011 .009 .008 .007 .006 .005 .004 .003 .003 .002
210 .011 .010 .008 .007 .006 .005 .004 .004 .003 .003
220 .012 .010 .008 .007 .006 .005 .004 .004 .003 .003
230 .012 .010 .009 .008 .006 .005 .005 .004 .003 .003
240 .013 .011 .009 .008 .007 .006 .005 .004 .003 .003
250 .013 .011 .010 .008 .007 .006 .005 .004 .004 .003
260 .014 .012 .010 .008 .007 .006 .005 .004 .004 .003
270 .014 .012 .010 .009 .007 .006 .005 .005 .004 .003
280 .015 .013 .011 .009 .008 .007 .006 .005 .004 .003
290 .016 .013 .011 .009 .008 .007 .006 .005 .004 .004
300 .016 .014 .012 .010 .008 .007 .006 .005 .004 .004
310 .017 .014 .012 .010 .009 .007 .006 .005 .004 .004
320 .017 .015 .012 .010 .009 .008 .006 .005 .005 .004
330 .018 .015 .013 .011 .009 .008 .007 .006 .005 .004
340 .018 .015 .013 .011 .009 .008 .007 .006 .005 .004
350 .019 .016 .013 .011 .010 .008 .007 .006 .005 .004
360 .019 .016 .014 .012 .010 .008 .007 .006 .005 .004
370 .020 .017 .014 .012 .010 .009 .007 .006 .005 .004
380 .020 .017 .015 .012 .011 .009 .008 .006 .005 .005
390 .021 .018 .015 .013 .011 .009 .008 .007 .006 .005
400 .021 .018 ".015 .013 .011 .009 .008 .007 .006 .005
410 .022 .019 .016 .013 .011 .010 .008 .007 .006 .005
420 .023 .019 .016 .014 .012 .010 .008 .007 .006 .005
430 .023 .020 .017 .014 .012 .010 .009 .007 .006 .005
440 .024 .020 .017 .014 .012 .010 .009 .007 .006 .005
450 .024 .020 .017 .015 .012 .011 .009 .008 .006 .005
460 .025 .021 .018 .015 .013 .011 .009 .008 .007 .006
470 .025 .021 .018 .015 .013 .011 .009 .008 .007 .006
480 .026 .022 .019 .016 .013 .011 .010 .008 .007 .006
490 .026 .022 .019 .016 .014 .011 .010 .008 .007 .006
500 .027 .023 .019 .016 .014 .012 .010 .008 .007 .006
510 .027 .023 .020 .017 .014 .012 .010 .009 .007 .006
520 .028 .024 .020 .017 .014 .012 .010 .009 .007 .006
530 .028 .024 .020 .017 .015 .012 .011 .009 .008 .006
540 .029 .025 .021 .018 .015 .013 .011 .009 .008 .007
72
-------
Table 17. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm
7.0
.0005
.0006
.0007
.0008
.0009
.0010
.0011
.0012
.0013
.0014
.0015
.0016
.0017
.0018
.0019
.0020
.0021
.0023
.'0024
.0025
.0026
.0027
.0028
.0029
.0030
.0031
.0032
.0033
.0034
.0035
.0036
.0037
.0038
.0039
.0040
.0041
.0042
.0043
.0044
.0045
.0046
.0047
.0048
.0049
.0050
.0051
.0052
.0053
.0054
.0055
7.1
.0004
.0005
.0006
.0007
.0008
.0009
.0010
.0010
.0011
.0012
.0013
.0014
.0015
.0016
.0016
.0017
.0018
.0019
.0020
.0021
.0022
.0023
.0023
.0024
.0025
.0026
.0027
.0028
.0029
.0029
.0030
.0031
.0032
.0033
.0034
.0035
.0036
.0036
.0037
.0038
.0039
.0040
.0041
.0042
.0042
.0043
.0044
.0045
.0046
.0047
of Octanol/Water Partition Coefficient (Kow)
7.2
.0004
.0004
.0005
.0006
.0007
.0007
.0008
.0009
.0010
.0010
.0011
.0012
.0012
.0013
.0014
.0015
.0015
.0016
.0017
.0018
.0018
.0019
.0020
.0021
.0021
.0022
.0023
.0024
.0024
.0025
.0026
.0026
.0027
.0028
.0029
.0029
.0030
.0031
.0032
.0032
.0033
.0034
.0035
.0035
.0036
.0037
.0037
.0038
.0039
.0040
7.3
.0003
.0004
.0004
.0005
.0006
.0006
.0007
.0007
.0008
.0009
.0009
.0010
.0011
.0011
.0012
.0012
.0013
.0014
.0014
.0015
.0016
.0016
.0017
.0017
.0018
.0019
.0019
.0020
.0021
.0021
.0022
.0022
.0023
.0024
.0024
.0025
.0026
.0026
.0027
.0027
.0028
.0029
.0029
.0030
.0030
.0031
.0032
.0032
.0033
.0034
7.4
.0003
.0003
.0004
.0004
.0005
.0005
.0006
.0006
.0007
.0007
.0008
.0008
.0009
.0009
.0010
.0011
.0011
.0012
.0012
.0013
.0013
.0014
.0014
.0015
.0015
.0016
.0016
.0017
.0017
.0018
.0018
.0019
.0020
.0020
.0021
.0021
.0022
.0022
.0023
.0023
.0024
.0024
.0025
.0025
.0026
.0026
.0027
.0027
.0028
.0028
7.5
.0002
.0003
.0003
.0004
.0004
.0004
.0005
.0005
.0006
.0006
.0007
.0007
.0008
.0008
.0008
.0009
.0009
.0010
.0010
.0011
.0011
.0012
.0012
.0013
.0013
.0013
.0014
.0014
.0015
.0015
.0016
.0016
.0017
.0017
.0017
.0018
.0018
.0019
.0019
.0020
.0020
.0021
.0021
.0021
.0022
.0022
.0023
.0023
.0024
.0024
7.6
.0002
.0002
.0003
.0003
.0003
.0004
.0004
.0005
.0005
.0005
.0006
.0006
.0006
.0007
.0007
.0008
.0008
.0008
.0009
.0009
.0009
.0010
.0010
.0011
.0011
.0011
.0012
.0012
.0012
.0013
.0013
.0014
.0014
.0014
.0015
.0015
.0016
.0016
.0016
.0017
.0017
.0017
.0018
.0018
.0019
.0019
.0019
.0020
.0020
.0020
7.7
.0002
.0002
.0002
.0003
.0003
.0003
.0004
.0004
.0004
.0004
.0005
.0005
.0005
.0006
.0006
.0006
.0007
.0007
.0007
.0008
.0008
.0008
.0009
.0009
.0009
.0010
.0010
.0010
.0011
.0011
.0011
.0012
.0012
.0012
.0013
.0013
.0013
.0013
.0014
.0014
.0014
.0015
.0015
.0015
.0016
.0016
.0016
.0017
.0017
.0017
7.8
.0001
.0002
.0002
.0002
.0002
.0003
.0003
.0003
.0004
.0004
.0004
.0004
.0005
.0005
.0005
.0005
.0006
.0006
.0006
.0007
.0007
.0007
.0007
.0008
.0008
.0008
.0008
.0009
.0009
.0009
.0010
.0010
.0010
.0010
.0011
.0011
.0011
.0011
.0012
.0012
.0012
.0012
.0013
.0013
.0013
.0014
.0014
.0014
.0014
.0015
7.9
.0001
.0001
.0002
.0002
.0002
.0002
.0003
.0003
.0003
.0003
.0003
.0004
.0004
.0004
.0004
.0005
.0005
.0005
.0005
.0006
.0006
.0006
.0006
.0006
.0007
.0007
.0007
.0007
.0008
.0008
.0008
.0008
.0009
.0009
.0009
.0009
.0009
.0010
.0010
.0010
.0010
.0011
.0011
.0011
.0011
.0012
.0012
.0012
.0012
.0012
73
-------
Table 18. List of Neutral Organic Chemicals used to develop the
Daphnid 16-d EC50 SAR by Hermans, et al. (1984)
16-d LC50Tog
Chemical (rog/L) Kow
Monochlorobenzene25.82.81
4-Chlorotoluene 3.6 3.31
1,2,4-Trichlorobenzene 2.7 4.20
1,2,3,4-Tetrachlorobenzene 0.54 4.94
Pentachlorobenzene 0.23 5.69
74
-------
NEUTRAL ORGANICS
GREEN ALGAL 3-h EC50 (Inhibition of photosynthesis)
ESTIMATED TOXICITY: We developed the freshwater algae 3-h EC50
values presented in Table 19 from a SAR developed by Nabholz and
Johnson (1987) . To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Nabholz and Johnson is:
log EC50 - 8.865 - 1.0446 log Kow
The EC50 is in micromoles per Liter; N=74: Coefficient of
Determination (R2)=0.865.
APPLICATION:
This SAR may be used to estimate toxicity for the following
classes of neutral organic compounds:
1. Alkanes, straight and branched chains
2. Cyclo alkanes
3. Polynuclear aromatics
4. Chlorinated hydrocarbons
OTHER APPLICATIONS:
1. Alcohols
2. Ketones
3. Ethers
4. Halides, alkyl and aryl
5. Aromatic hydrocarbons
6. Halogenated aromatic hydrocarbons
7. Halogenated aliphatic hydrocarbons
8. Sulfides and di-sulfides
LIMITATIONS:
This SAR applies to chemicals with log Kow values less than
8.0. For chemicals with higher log Kow values, no adverse
effects are expected in a saturated solution.
REFERENCES:
Nabholz JV and D Johnson. 1987. Development of a SAR between
hydrocarbon octanol/water partition (KpW) and toxicity to
freshwater algae. Washington, DC: Environmental Effects Branch,
Health and Environmental Review Division (TS-796), Office of
Toxic Substances, United States Environmental Protection
Agency 20460-0001.
75
-------
REFERENCES Continued
Hutchinson TC, JA Hellebust, D Mackay, D Tarn, and P Kauss. 1979.
Relationship of hydrocarbon solubility to toxicity in algae and
cellular membrane effects, pp 383-427. Proceedings 1979 Oil
Spill Conference: Washington, DC: American Petroleum Institute.
76
-------
Table 19. Neutral Organics: Algal 3-h EC50 values (mg/L) based on
a SAR developed by Nabholz and Johnson (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm
4.0
2430
2916
3402
3888
4374
4860
5346
5832
6317
6803
7289
7775
8261
8747
9233
9719
10205
10691
11177
11663
12149
12635
13121
13607
14093
14579
15065
15551
16037
16523
17009
17495
17980
18466
18952
19438
19924
20410
20896
21382
21868
22354
22840
23326
23812
24298
24784
25270
25756
26242
4.1
1910
2292
2674
3057
3439
3821
4203
4585
4967
5349
5731
6113
6495
6877
7259
7641
8023
8405
8788
9170
9552
9934
10316
10698
11080
11462
11844
12226
12608
12990
13372
13754
14136
14519
14901
15283
15665
16047
16429
16811
17193
17575
17957
18339
18721
19103
19485
19867
20250
20632
of Octanol/Water Partition Coefficient (Kow)
4.2
1502
1802
2103
2403
2703
3004
3304
3605
3905
4205
4506
4806
5107
5407
5707
6008
6308
6609
6909
7209
7510
7810
8110
8411
8711
9012
9312
9612
9913
10213
10514
10814
11114
11415
11715
12015
12316
12616
12917
13217
13517
13818
14118
14419
14719
15019
15320
15620
15920
16221
4.3
1181
1417
1653
1889
2126
2362
2598
2834
3070
3306
3543
3779
4015
4251
4487
4723
4960
5196
5432
5668
5904
6140
6377
6613
6849
7085
7321
7557
7794
8030
8266
8502
8738
8974
9211
9447
9683
9919
10155
10391
10628
10864
11100
11336
11572
11808
12045
12281
12517
12753
4.4
928
1114
1300
1485
1671
1857
2042
2228
2414
2599
2785
2971
3157
3342
3528
3714
3899
4085
4271
4456
4642
4828
5013
5199
5385
5570
5756
5942
6127
6313
6499
6684
6870
7056
7241
7427
7613
7798
7984
8170
8356
8541
8727
8913
9098
9284
9470
9655
9841
10027
4.5
730
876
1022
1168
1314
1460
1606
1752
1898
2044
2190
2336
2482
2628
2774
2920
3066
3212
3358
3504
3650
3796
3942
4088
4233
4379
4525
4671
4817
4963
5109
5255
5401
5547
5693
5839
5985
6131
6277
6423
6569
6715
6861
7007
7153
7299
7445
7591
7737
7883
4.6
574
689
803
918
1033
1148
1263
1377
1492
1607
1722
1836
1951
2066
2181
2295
2410
2525
2640
2755
2869
2984
3099
3214
3328
3443
3558
3673
3788
3902
4017
4132
4247
4361
4476
4591
4706
4820
4935
5050
5165
5280
5394
5509
5624
5739
5853
5968
6083
6198
4.7
451
541
632
722
812
902
993
1083
1173
1263
1354
1444
1534
1624
1714
1805
1895
1985
2075
2166
2256
2346
2436
2527
2617
2707
2797
2888
2978
3068
3158
3249
3339
3429
3519
3609
3700
3790
3880
3970
4061
4151
4241
4331
4422
4512
4602
4692
4783
4873
4.8
355
426
497
568
639
709
780
851
922
993
1064
1135
1206
1277
1348
1419
1490
1561
1632
1703
1774
1845
1916
1986
2057
2128
2199
2270
2341
2412
2483
2554
2625
2696
2767
2838
2909
2980
3051
3122
3193
3263
3334
3405
3476
3547
3618
3689
3760
3831
4.9
279
335
390
446
502
558
614
669
725
781
837
892
948
1004
1060
1116
1171
1227
1283
1339
1394
1450
1506
1562
1618
1673
1729
1785
1841
1896
1952
2008
2064
2120
2175
2231
2287
2343
2398
2454
2510
2566
2622
2677
2733
2789
2845
2900
2956
3012
77
-------
Table 19. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
5.0
219
263
307
351
395
439
482
526
570
614
658
702
746
789
833
877
921
965
1009
1052
1096
1140
1184
1228
1272
1316
1359
1403
1447
1491
1535
1579
1623
1666
1710
1754
1798
1842
1886
1930
1973
2017
2061
2105
2149
2193
2237
2280
2324
2368
5.1
172
207
241
276
310
345
379
414
448
483
517
552
586
621
655
690
724
759
793
827
862
896
931
965
1000
1034
1069
1103
1138
1172
1207
1241
1276
1310
1345
1379
1414
1448
1483
1517
1552
1586
1620
1655
1689
1724
1758
1793
1827
1862
5.2
136
163
190
217
244
271
298
325
352
379
407
434
461
488
515
542
569
596
623
651
678
705
732
759
786
813
840
867
895
922
949
976
1003
1030
1057
1084
1111
1138
1166
1193
1220
1247
1274
1301
1328
1355
1382
1410
1437
1464
5.3
107
128
149
170
192
213
234
256
277
298
320
341
362
384
405
426
448
469
490
511
533
554
575
597
618
639
661
682
703
725
746
767
789
810
831
852
874
895
916
938
959
980
1002
1023
1044
1066
1087
1108
1130
1151
5.4
84
101
117
134
151
168
184
201
218
235
251
268
285
302
318
335
352
369
385
402
419
436
452
469
486
503
519
536
553
570
586
603
620
637
653
670
687
704
720
737
754
771
788
804
821
838
855
871
888
905
5.5
66
79
92
105
119
132
145
158
171
184
198
211
224
237
250
263
277
290
303
316
329
343
356
369
382
395
408
422
435
448
461
474
487
501
514
527
540
553
566
580
593
606
619
632
646
659
672
685
698
711
5.6
52
62
73
83
93
104
114
124
135
145
155
166
176
186
197
207
218
228
238
249
259
269
280
290
300
311
321
331
342
352
363
373
383
394
404
414
425
435
445
456
466
476
487
497
508
518
528
539
549
559
5.7
41
49
57
65
73
81
90
98
106
114
122
130
138
147
155
163
171
179
187
195
204
212
220
228
236
244
252
261
269
277
285
293
301
309
318
326
334
342
350
358
366
375
383
391
399
407
415
423
432
440
5.8
32
38
45
51
58
64
70
77
83
90
96
102
109
115
122
128
134
141
147
154
160
166
173
179
186
192
198
205
211
218
224
230
237
243
250
256
262
269
275
282
288
294
301
307
314
320
327
333
339
346
5.9
25
30
35
40
45
50
55
60
65
70
76
81
86
91
96
101
106
111
116
121
126
131
136
141
146
151
156
161
166
171
176
181
186
191
196
201
206
211
216
221
227
232
237
242
247
252
257
262
267
272
78
-------
Table 19. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm
6
19
23
27
31
35
39
43
47
51
55
59
63
67
71
75
79
83
87
91
95
98
102
106
110
114
118
122
126
130
134
138
142
146
150
154
158
162
166
170
174
178
182
186
190
193
197
201
205
209
213
.0
.8
.7
.7
.7
.6
.6
.5
.5
.4
.4
.4
.3
.3
.2
.2
.1
.1
.1
.0
.0
.9
.9
.8
.8
.8
.7
.7
.6
.6
.5
.5
.5
.4
.4
.3
.3
.2
.2
.2
.1
.1
.0
.0
.0
.9
.9
.8
.8
.7
.7
6.1
15.6
18.7
21.8
24.9
28.0
31.1
34.2
37.3
40.4
43.6
46.7
49.8
52.9
56.0
59.1
62.2
65.3
68.4
71.6
74.7
77.8
80.9
84.0
87.1
90.2
93.3
96.4
99.6
102.7
105.8
108.9
112.0
115.1
118.2
121.3
124.5
127.6
130.7
133.8
136.9
140.0
143.1
146.2
149.3
152.5
155.6
158.7
161.8
164.9
168.0
of Octanol/Water Partition Coefficient (Kow)
6.2
12.2
14.7
17.1
19.6
22.0
24.5
26.9
29.4
31.8
34.2
36.7
39.1
41.6
44.0
46.5
48.9
51.4
53.8
56.3
58.7
61.2
63.6
66.0
68.5
70.9
73.4
75.8
78.3
80.7
83.2
85.6
88.1
90.5
93.0
95.4
97.8
100.3
102.7
105.2
107.6
110.1
112.5
115.0
117.4
119.9
122.3
124.8
127.2
129.6
132.1
6.3
9.6
11.5
13.5
15.4
17.3
19.2
21.2
23.1
25.0
26.9
28.8
30.8
32.7
34.6
36.5
38.5
40.4
42.3
44.2
46.2
48.1
50.0
51.9
53.8
55.8
57.7
59.6
61.5
63.5
65.4
67.3
69.2
71.2
73.1
75.0
76.9
78.9
80.8
82.7
84.6
86.5
88.5
90.4
92.3
94.2
96.2
98.1
100.0
101.9
103.9
6.4
7.6
9.1
10.6
12.1
13.6
15.1
16.6
18.1
19.7
21.2
22.7
24.2
25.7
27.2
28.7
30.2
31.8
33.3
34.8
36.3
37.8
39.3
40.8
42.3
43.8
45.4
46.9
48.4
49.9
51.4
52.9
54.4
55.9
57.5
59.0
60.5
62.0
63.5
65.0
66.5
68.0
69.6
71.1
72.6
74.1
75.6
77.1
78.6
80.1
81.6
6.5
5.9
7.1
8.3
9.5
10.7
11.9
13.1
14.3
15.5
16.6
17.8
19.0
20.2
21.4
22.6
23.8
25.0
26.2
27.3
28.5
29.7
30.9
32.1
33.3
34.5
35.7
36.9
38.0
39.2
40.4
41.6
42.8
44.0
45.2
46.4
47.6
48.7
49.9
51.1
52.3
53.5
54.7
55.9
57.1
58.3
59.4
60.6
61.8
63.0
64.2
6.6
4.7
5.6
6.5
7.5
8.4
9.3
10.3
11.2
12.2
13.1
14.0
15.0
15.9
16.8
17.8
18.7
19.6
20.6
21.5
22.4
23.4
24.3
25.2
26.2
27.1
28.0
29.0
29.9
30.8
31.8
32.7
33.6
34.6
35.5
36.5
37.4
38.3
39.3
40.2
41.1
42.1
43.0
43.9
44.9
45.8
46.7
47.7
48.6
49.5
50.5
6.7
3.7
4.4
5.1
5.9
6.6
7.3
8.1
8.8
9.6
10.3
11.0
11.8
12.5
13.2
14.0
14.7
15.4
16.2
16.9
17.6
18.4
19.1
19.8
20.6
21.3
22.0
22.8
23.5
24.2
25.0
25.7
26.5
27.2
27.9
28.7
29.4
30.1
30.9
31.6
32.3
33.1
33.8
34.5
35.3
36.0
36.7
37.5
38.2
38.9
39.7
6.8
2.9
3.5
4.0
4.6
5.2
5.8
6.4
6.9
7.5
8.1
8.7
9.2
9.8
10.4
11.0
11.6
12.1
12.7
13.3
13.9
14.4
15.0
15.6
16.2
16.8
17.3
17.9
18.5
19.1
19.6
20.2
20.8
21.4
22.0
22.5
23.1
23.7
24.3
24.8
25.4
26.0
26.6
27.2
27.7
28.3
28.9
29.5
30.0
30.6
31.2
6.9
2.3
2.7
3.2
3.6
4.1
4.5
5.0
5.5
5.9
6.4
6.8
7.3
7.7
8.2
8.6
9.1
9.5
10.0
10.4
10.9
11.4
11.8
12.3
12.7
13.2
13.6
14.1
14.5
15.0
15.4
15.9
16.4
16.8
17.3
17.7
18.2
18.6
19.1
19.5
20.0
20.4
20.9
21.3
21.8
22.3
22.7
23.2
23.6
24.1
24.5
79
-------
Table 19. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
7.0
1.8
2.1
2.5
2.9
3.2
3.6
3.9
4.3
4.6
5.0
5.4
5.7
6.1
6.4
6.8
7.1
7.5
7.9
8.2
8.6
8.9
9.3
9.6
10.0
10.4
10.7
11.1
11.4
11.8
12.1
12.5
12.9
13.2
13.6
13.9
14.3
14.6
15.0
15.4
15.7
16.1
16.4
16.8
17.1
17.5
17.9
18.2
18.6
18.9
19.3
7.1
1.4
1.7
2.0
2.2
2.5
2.8
3.1
3.4
3.6
3.9
4.2
4.5
4.8
5.1
5.3
5.6
5.9
6.2
6.5
6.7
7.0
7.3
7.6
7.9
8.1
8.4
8.7
9.0
9.3
9.5
9.8
10.1
10.4
10.7
10.9
11.2
11.5
11.8
12.1
12.4
12.6
12.9
13.2
13.5
13.8
14.0
14.3
14.6
14.9
15.2
7.2
1.1
1.3
1.5
1.8
2.0
2.2
2.4
2.6
2.9
3.1
3.3
3.5
3.8
4.0
4.2
4.4
4.6
4.9
5.1
5.3
5.5
5.7
6.0
6.2
6.4
6.6
6.8
7.1
7.3
7.5
7.7
7.9
8.2
8.4
8.6
8.8
9.1
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.0
11.3
11.5
11.7
11.9
7.3
0.9
1.0
1.2
1.4
1.6
1.7
1.9
2.1
2.3
2.4
2.6
2.8
3.0
3.1
3.3
3.5
3.6
3.8
4.0
4.2
4.3
4.5
4.7
4.9
5.0
5.2
5.4
5.6
5.7
5.9
6.1
6.2
6.4
6.6
6.8
6.9
7.1
7.3
7.5
7.6
7.8
8.0
8.2
8.3
8.5
8.7
8.9
9.0
9.2
9.4
7.4
0.7
0.8
1.0
1.1
1.2
1.4
1.5
1.6
1.8
1.9
2.0
2.2
2.3
2.5
2.6
2.7
2.9
3.0
3.1
3.3
3.4
3.5
3.7
3.8
4.0
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.0
5.2
5.3
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.5
6.7
6.8
7.0
7.1
7.2
7.4
7.5
0.5
0.6
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.7
5.8
7.6
0.4
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.1
1.2
1.3
1.3
1.4
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.4
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.0
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.9
4.0
4.0
4.1
4.2
4.3
4.4
4.5
4.6
7.7
0.3
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.9
0.9
1.0
1.1
1.1
1.2
1.3
1.3
1.4
1.5
1.5
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.1
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
7.8
0.3
0.3
0.4
0.4
0.5
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.2
1.3
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.7
1.7
1.8
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.2
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.6
2.7
2.7
2.8
2.8
7.9
0.2
0.2
0.3
0.3
0.4
0.4
0.5
0.5
0.5
0.6
0.6
0.7
0.7
0.7
0.8
0.8
0.9
0.9
0.9
1.0
1.0
1.1
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.4
1.5
1.5
1.6
1.6
1.6
1.7
1.7
1.8
1.8
1.8
1.9
1.9
2.0
2.0
2.0
2.1
2.1
2.2
2.2
80
-------
Table 20. List of Neutral Organics used by Nabholz and Johnson
to develop the Algal 3-h EC50 SAR for inhibition of
photosynthesis. Source of data is the study of
Hutchinson et al. (1979).
Chemical
Dichloromethane
Trichloromethane
1,2,3 -trichloropropane
Benzene
1,1,1 -trichloroethane
Cyclopentane
Toluene
Chlorobenzene
Methylcyclopentane
Ethylbenzene
Naphthalene
Cyclohexane
p-xylene
1,1,2,2, 2-pentachloroethane
Isopropylbenzene
3 -mentylpentane
Propylbenzene
Hexane
Methylcyclohexane
p-ethyltoluene
o-ethyl toluene
1-methylnaphthalene
2-methylnaphthalene
Biphenyl
Isobutylbenzene
1,2, 3-trichlorobenzene
n-butylbenzene
Cyclooctane
Phenanthrene
Anthrancene
1,2,4, 5-tetramethylbenzene
cis & trans decalin
Octane
Pyrene
1,2,3, 5-tetrachlorobenzene
Decane
Dodecane
n-tetradecane
3-h EC50 in mg/L
Chlorella Chlamydomonas
vulgares angulosa
27,000,000
3,400,000
1,200,000
3,700,000
1,200,000
1,700,000
2,200,000
800,000
300,000
550,000
170,000
360,000
1,000,000
150,000
180,000
150,000
140,000
170,000
100,000
400,000
330,000
36,000
59,000
26,000
36,000
36,000
22,000
24,000
6,500
2,800
75,000
7,000
5,600
1,600
12,000
300
26
*
15,000,000
3,000,000
700,000
5,500,000
1,900,000
1,800,000
1,400,000
470,000
430,000
450,000
70,000
440,000
400,000
130,000
70,000
180,000
160,000
80,000
100,000
430.000
160,000
13,000
32,000
8,400
23,000
20,000
26,000
28,000
5,100
1,300
65,000
14,000
6,400
1,100
7,000
360
21
*
log
Kow
1.24
1.95
1.98
2.14
2.48
2.79
2.79
2,85
3.31
3.31
3.31
3.35
3.44
3.62
3.71
3.73
3.84
3.86
3.87
3.96
3.96
3.96
3.96
4.03
4.24
4.28
4.37
4.47
4.48
4.48
4.73
4.78
4.92
4.94
4.99
5.98
6.51
8.10
Effective concentration higher than maximum water solubility.
81
-------
ACRYLATES
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Table 21 from the SAR reported by Nabholz and Platz
(1987). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Nabholz and
Platz is:
log LC50 = -1.46 - 0.18 log Kow
LC50 is in millimoles per liter; N=10; Coefficient of
Determination (R2)=0.627
APPLICATION:
This SAR may be used to estimate toxicity for Acrylates with
log Kow's less than 5.0. Allyl acrylate is expected to be about
3OX more toxic than predicted by this SAR using Kow alone.
OTHER APPLICATIONS:
This SAR may be used for polyacrylates with log Kow's
less than 5.0 and molecular weights less than 1000.
LIMITATIONS:
This SAR applies to acrylates with log Kow values less than
5.0. For chemicals with higher log Kow values, a test duration
of greater than 96 hours may be required for proper expression of
toxicity. If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours. Under
these circumstances the appropriate SARs to use are the Fish
14-day LC50 by Konemann, (page 23) and the daphnid 16-d LC50 or
16-d EC50 of Hermans et al. (page 55 or 65).
REFERENCE:
Nabholz JV and RD Platz. 1987. Environmental Effects of
Acrylates and Methacrylates. I. Category Program Support
Document-Generic SNUR and II. Generic Environmental Hazard
Assessment (Addendum to Standard Review of PMN 87-930/931).
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796) , Office of Toxic
Substances, United States Environmental Protection Agency
20460-0001.
83
-------
Table 21. Acrylates: Fish 96-h LC50 values (mg/L) based on a SAR
developed by Nabholz and Platz (1987) .
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
-1.0
2.6
3.1
3.7
4.2
4.7
5.2
5.8
6.3
6.8
7.3
7.9
8.4
8.9
9.4
10.0
10.5
11.0
11.5
12.1
12.6
13.1
13.6
14.2
14.7
15.2
15.7
16.3
16.8
17.3
17.8
18.4
18.9
19.4
19.9
20.5
21.0
21.5
22.0
22.6
23.1
23.6
24.1
24.7
25.2
25.7
26.2
26.8
27.3
27.8
28.3
-0.9
2.5
3.0
3.5
4.0
4.5
5.0
5.5
6.0
6.5
7.0
7.6
8.1
8.6
9.1
9.6
10.1
10.6
11.1
11.6
12.1
12.6
13.1
13.6
14.1
14.6
15.1
15.6
16.1
16.6
17.1
17.6
18.1
18.6
19.1
19.6
20.1
20.6
21.1
21.7
22.2
22.7
23.2
23.7
24.2
24.7
25.2
25.7
26.2
26.7
27.2
-0.8
2.4
2.9
3.4
3.9
4.3
4.8
5.3
5.8
6.3
6.8
7.2
7.7
8.2
8.7
9.2
9.7
10.1
10.6
11.1
11.6
12.1
12.6
13.0
13.5
14.0
14.5
15.0
15.5
15.9
16.4
16.9
17.4
17.9
18.4
18.8
19.3
19.8
20.3
20.8
21.3
21.7
22.2
22.7
23.2
23.7
24.2
24.6
25.1
25.6
26.1
-0.7
2.3
2.8
3.2
3.7
4.2
4.6
5.1
5.6
6.0
6.5
7.0
7.4
7.9
8.3
8.8
9.3
9.7
10.2
10.7
11.1
11.6
12.0
12.5
13.0
13.4
13.9
14.4
14.8
15.3
15.8
16.2
16.7
17.1
17.6
18.1
18.5
19.0
19.5
19.9
20.4
20.9
21.3
21.8
22.2
22.7
23.2
23.6
24.1
24.6
25.0
-0.6
2.2
2.7
3.1
3.6
4.0
4.4
4.9
5.3
5.8
6.2
6.7
7.1
7.6
8.0
8.4
8.9
9.3
9.8
10.2
10.7
11.1
11.6
12.0
12.4
12.9
13.3
13.8
14.2
14.7
15.1
15.6
16.0
16.5
16.9
17.3
17.8
18.2
18.7
19.1
19.6
20.0
20.5
20.9
21.3
21.8
22.2
22.7
23.1
23.6
24.0
-0.5
2.1
2.6
3.0
3.4
3.8
4.3
4.7
5.1
5.5
6.0
6.4
6.8
7.3
7.7
8.1
8.5
9.0
9.4
9.8
10.2
10.7
11.1
11.5
11.9
12.4
12.8
13.2
13.7
14.1
14.5
14.9
15.4
15.8
16.2
16.6
17.1
17.5
17.9
18.3
18.8
19.2
19.6
20.0
20.5
20.9
21.3
21.8
22.2
22.6
23.0
-0.4
2.0
2.5
2.9
3.3
3.7
4.1
4.5
4.9
5.3
5.7
6.1
6.5
7.0
7.4
7.8
8.2
8.6
9.0
9.4
9.8
10.2
10.6
11.1
11.5
11.9
12.3
12.7
13.1
13.5
13.9
14.3
14.7
15.1
15.6
16.0
16.4
16.8
17.2
17.6
18.0
18.4
18.8
19.2
19.6
20.1
20.5
20.9
21.3
21.7
22.1
-0.3
2.0
2.4
2.7
3.1
3.5
3.9
4.3
4.7
5.1
5.5
5.9
6.3
6.7
7.1
7.5
7.9
8.2
8.6
9.0
9.4
9.8
10.2
10.6
11.0
11.4
11.8
12.2
12.6
13.0
13.3
13.7
14.1
14.5
14.9
15.3
15.7
16.1
16.5
16.9
17.3
17.7
18.1
18.5
18.8
19.2
19.6
20.0
20.4
20.8
21.2
-0.2
1.9
2.3
2.6
3.0
3.4
3.8
4.1
4.5
4.9
5.3
5.7
6.0
6.4
6.8
7.2
7.5
7.9
8.3
8.7
9.0
9.4
9.8
10.2
10.5
10.9
11.3
11.7
12.1
12.4
12.8
13.2
13.6
13.9
14.3
14.7
15.1
15.4
15.8
16.2
16.6
17.0
17.3
17.7
18.1
18.5
18.8
19.2
19.6
20.0
20.3
-0.1
1.8
2.2
2.5
2.9
3.3
3.6
4.0
4.3
4.7
5.1
5.4
5.8
6.1
6.5
6.9
7.2
7.6
8.0
8.3
8.7
9.0
9.4
9.8
10.1
10.5
10.8
11.2
11.6
11.9
12.3
12.6
13.0
13.4
13.7
14.1
14.5
14.8
15.2
15.5
15.9
16.3
16.6
17.0
17.3
17.7
18.1
18.4
18.8
19.2
19.5
84
-------
Table 21. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.2
4.5
4.9
5.2
5.5
5.9
6.2
6.6
6.9
7.3
7.6
8.0
8.3
8.7
9.0
9.4
9.7
10.1
10.4
10.7
11.1
11.4
11.8
12.1
12.5
12.8
13.2
13.5
13.9
14.2
14.6
14.9
15.3
15.6
15.9
16.3
16.6
17.0
17.3
17.7
18.0
18.4
18.7
0.1
1.7
2.0
2.3
2.7
3.0
3.3
3.7
4.0
4.3
4.7
5.0
5.3
5.7
6.0
6.3
6.7
7.0
7.3
7.7
8.0
8.3
8.6
9.0
9.3
9.6
10.0
10.3
10.6
11.0
11.3
11.6
12.0
12.3
12.6
13.0
13.3
13.6
14.0
14.3
14.6
15.0
15.3
15.6
16.0
16.3
16.6
17.0
17.3
17.6
18.0
0.2
1.6
1.9
2.2
2.6
2.9
3.2
3.5
3.8
4.1
4.5
4.8
5.1
5.4
5.7
6.1
6.4
6.7
7.0
7.3
7.7
8.0
8.3
8.6
8.9
9.3
9.6
9.9
10.2
10.5
10.9
11.2
11.5
11.8
12.1
12.4
12.8
13.1
13.4
13.7
14.0
14.4
14.7
15.0
15.3
15.6
16.0
16.3
16.6
16.9
17.2
0.3
1.5
1.8
2.1
2.4
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6.1
6.4
6.7
7.0
7.3
7.7
8.0
8.3
8.6
8.9
9.2
9.5
9.8
10.1
10.4
10.7
11.0
11.3
11.6
11.9
12.2
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.7
15.0
15.3
15.6
15.9
16.2
16.5
0.4
1.5
1.8
2.1
2.4
2.6
2.9
3.2
3.5
3.8
4.1
4.4
4.7
5.0
5.3
5.6
5.9
6.2
6.5
6.8
7.1
7.3
7.6
7.9
8.2
8.5
8.8
9.1
9.4
9.7
10.0
10.3
10.6
10.9
11.2
11.5
11.8
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.7
15.0
15.3
15.6
15.9
Partition Coefficient (Kow)
0.5
1.4
1.7
2.0
2.3
2.5
2.8
3.1
3.4
3.7
3.9
4.2
4.5
4.8
5.1
5.4
5.6
5.9
6.2
6.5
6.8
7.0
7.3
7.6
7.9
8.2
8.5
8.7
9.0
9.3
9.6
9.9
10.1
10.4
10.7
11.0
11.3
11.6
11.8
12.1
12.4
12.7
13.0
13.2
13.5
13.8
14.1
14.4
14.7
14.9
15.2
0.6
1.4
1.6
1.9
2.2
2.4
2.7
3.0
3.2
3.5
3.8
4.1
4.3
4.6
4.9
5.1
5.4
5.7
5.9
6.2
6.5
6.8
7.0
7.3
7.6
7.8
8.1
8.4
8.7
8.9
9.2
9.5
9.7
10.0
10.3
10.5
10.8
11.1
11.4
11.6
11.9
12.2
12.4
12.7
13.0
13.2
13.5
13.8
14.1
14.3
14.6
0.7
1.3
1.6
1.8
2.1
2.3
2.6
2.9
3.1
3.4
3.6
3.9
4.2
4.4
4.7
4.9
5.2
5.4
5.7
6.0
6.2
6.5
6.7
7.0
7.3
7.5
7.8
8.0
8.3
8.6
8.8
9.1
9.3
9.6
9.9
10.1
10.4
10.6
10.9
11.2
11.4
11.7
11.9
12.2
12.5
12.7
13.0
13.2
13.5
13.7
14.0
0.8
1.2
1.5
1.7
2.0
2.2
2.5
2.7
3.0
3.2
3.5
3.7
4.0
4.2
4.5
4.7
5.0
5.2
5.5
5.7
6.0
6.2
6.5
6.7
7.0
7.2
7.5
7.7
8.0
8.2
8.5
8.7
9.0
9.2
9.5
9.7
10.0
10.2
10.5
10.7
11.0
11.2
11.4
11.7
11.9
12.2
12.4
12.7
12.9
13.2
13.4
0.9
1.2
1.4
1.7
1.9
2.1
2.4
2.6
2.9
3.1
3.3
3.6
3.8
4.1
4.3
4.5
4.8
5.0
5.3
5.5
5.7
6.0
6.2
6.4
6.7
6.9
7.2
7.4
7.6
7.9
8.1
8.4
8.6
8.8
9.1
9.3
9.6
9.8
10.0
10.3
10.5
10.7
11.0
11.2
11.5
11.7
11.9
12.2
12.4
12.7
12.9
85
-------
Table 21. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
1.1
1.4
1.6
1.8
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.7
3.9
4.1
4.4
4.6
4.8
5.0
5.3
5.5
5.7
6.0
6.2
6,4
6.6
6.9
7.1
7.3
7.6
7.8
8.0
8.2
8.5
8.7
8.9
9.2
9.4
9.6
9.9
10.1
10.3
10.5
10.8
11.0
11.2
11.5
11.7
11.9
12.1
12.4
1.1
1.1
1.3
1.5
1.8
2.0
2.2
2.4
2.6
2,9
3.1
3.3
3.5
3.7
4.0
4.2
4.4
4.6
4.8
5.1
5.3
5.5
5.7
5.9
6.2
6.4
6.6
6.8
7.0
7.3
7.5
7.7
7.9
8.1
8.4
8.6
8.8
9.0
9.2
9.5
9.7
9.9
10.1
10.3
10.5
10.8
11.0
11.2
11.4
11.6
11.9
1.2
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
10.8
11.0
11.2
11.4
1.3
1.0
1.2
1.4
1.6
1.8
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.5
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
' 10.7
10.9
1.4
1.0
1.2
1.4
1.6
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.9
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
Partition Coefficient (Kow)
1.5
0.9
1.1
1.3
1.5
1.7
1.9
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.7
9.9
10.1
1.6
0.9
1.1
1.3
1.4
1.6
1.8
2.0
2.1
2.3
2.5
2.7
2.9
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.6
4.8
5.0
5.2
5.4
5.5
5.7
5.9
6.1
6.3
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.0
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.6
1.7
0.9
1.0
1.2
1.4
1.5
1.7
1.9
2.1
2.2
2.4
2.6
2.7
2.9
3.1
3.3
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.6
4.8
5.0
5.1
5.3
5.5
5.7
5.8
6.0
6.2
6.3
6.5
6.7
6.9
7.0
7.2
7.4
7.5
7.7
7.9
8.1
8.2
8.4
8.6
8.7
8.9
9.1
9.3
1.8
0.8
1.0
1.2
1.3
1.5
1.6
1.8
2.0
2.1
2.3
2.5
2.6
2.8
3.0
3.1
3.3
3.5
3.6
3.8
3.9
4.1
4.3
4.4
4.6
4.8
4.9
5.1
5.3
5.4
5.6
5.8
5.9
6.1
6.2
6.4
6.6
6.7
6.9
7.1
7.2
7.4
7.6
7.7
7.9
8.1
8.2
8.4
8.6
8.7
8.9
1.9
0.8
0.9
1.1
1.3
1.4
1.6
1.7
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.2
3.3
3.5
3.6
3.8
3.9
4.1
4.3
4.4
4.6
4.7
4.9
5.0
5.2
5.4
5.5
5.7
5.8
6.0
6.2
6.3
6.5
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.7
7.9
8.0
8.2
8.4
8.5
86
-------
Table 21. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
0.76
0.91
1.06
1.21
1.36
1.51
1.66
1.82
1.97
2.12
2.27
2.42
2.57
2.72
2.88
3.03
3.18
3.33
3.48
3.63
3.78
3.94
4.09
4.24
4.39
4.54
4.69
4.84
4.99
5.15
5.30
5.45
5.60
5.75
5.90
6.05
6.21
6.36
6.51
6.66
6.81
6.96
7.11
7.27
7.42
7.57
7.72
7.87
8.02
8.17
2.1
0.73
0.87
1.02
1.16
1.31
1.45
1.60
1.74
1.89
2.03
2.18
2.32
2.47
2.61
2.76
2.90
3.05
3.19
3.34
3.49
3.63
3.78
3.92
4.07
4.2_
4.36
4.50
4.65
4.79
4.94
5.08
5.23
5.37
5.52
5.66
5.81
5.95
6.10
6.24
6.39
6.53
6.68
6.82
6.97
7.12
7.26
7.41
7.55
7.70
7.84
2.2
0.70
0.84
0.98
1.11
1.25
1.39
1.53
1.67
1.81
1.95
2.09
2.23
2.37
2.51
2.65
2.79
2.93
3.06
3.20
3.34
3.48
3.62
3.76
3.90
4.04
4.18
4.32
4.46
4.60
4.74
4.88
5.02
5.15
5.29
5.43
5.57
5.71
5.85
5.99
6.13
6.27
6.41
6.55
6.69
6.83
6.97
7.11
7.24
7.38
7.52
2.3
0.67
0.80
0.94
1.07
1.20
1.34
1.47
1.60
1.74
1.87
2.00
2.14
2.27
2.41
2.54
2.67
2.81
2.94
3.07
3.21
3.34
3.48
3.61
3.74
3.88
4.01
4.14
4.28
4.41
4.54
4.68
4.81
4.95
5.08
5.21
5.35
5.48
5.61
5.75
5.88
6.01
6.15
6.28
6.42
6.55
6.68
6.82
6.95
7.08
7.22
2.4
0.64
0.77
0.90
1.03
1.15
1.28
1.41
1.54
1.67
1.80
1.92
2.05
2.18
2.31
2.44
2.56
2.69
2.82
2.95
3.08
3.21
3.33
3.46
3.59
3.72
3.85
3.98
4.10
4.23
4.36
4.49
4.62
4.74
4.87
5.00
5.13
5.26
5.39
5.51
5.64
5.77
5.90
6.03
6.16
6.28
6.41
6.54
6.67
6.80
6.92
Partition Coefficient (Kow)
2.5
0.62
0.74
0.86
0.98
1.11
1.23
1.35
1.48
1.60
1.72
1.85
1.97
2.09
2.21
2.34
2.46
2.58
2.71
2.83
2.95
3.08
3.20
3.32
3.44
3.57
3.69
3.81
3.94
4.06
4.18
4.31
4.43
4.55
4.68
4.80
4.92
5.04
5.17
5.29
5.41
5.54
5.66
5.78
5.91
6.03
6.15
6.27
6.40
6.52
6.64
2.6
0.59
0.71
0.83
0.94
1.06
1.18
1.30
1.42
1.53
1.65
1.77
1.89
2.01
2.12
2.24
2.36
2.48
2.60
2.71
2.83
2.95
3.07
3.19
3.30
3.42
3.54
3.66
3.78
3.90
4.01
4.13
4.25
4.37
4.49
4.60
4.72
4.84
4.96
5.08
5.19
5.31
5.43
5.55
5.67
5.78
5.90
6.02
6.14
6.26
6.37
2.7
0.57
0.68
0.79
0.91
1.02
1.13
1.25
1.36
1.47
1.59
1.70
1.81
1.93
2.04
2.15
2.26
2.38
2.49
2.60
2.72
2.83
2.94
3.06
3.17
3.28
3.40
3,51
3.62
3.74
3.85
3.96
4.08
4.19
4.30
4.42
4.53
4.64
4.76
4.87
4.98
5.10
5.21
5.32
5.44
5.55
5.66
5.78
5.89
6.00
6.11
2.8
0.54
0.65
0.76
0.87
0.98
1.09
1.20
1.30
1.41
1.52
1.63
1.74
1.85
1.96
2.06
2.17
2.28
2.39
2.50
2.61
2.72
2.82
2.93
3.04
3.15
3.26
3.37
3.48
3.59
3.69
3.80
3.91
4.02
4.13
4.24
4.35
4.45
4.56
4.67
4.78
4.89
5.00
5.11
5.21
5.32
5.43
5.54
5.65
5.76
5.87
2.9
0.52
0.63
0.73
0.83
0.94
1.04
1.15
1.25
1.36
1.46
1.56
1.67
1.77
1.88
1.98
2.08
2.19
2.29
2.40
2.50
2.61
2.71
2.81
2.92
3.02
3.13
3.23
3.34
3.44
3.54
3.65
3.75
3.86
3.96
4.07
4.17
4.27
4.38
4.48
4.59
4.69
4.79
4.90
5.00
5.11
5.21
5.32
5.42
5.52
5.63
87
-------
Table 21. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3
0.
0,
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
4.
4.
4.
4.
4.
4.
4.
4.
4.
4.
5.
5.
5.
5.
5.
.0
50
60
70
80
90
00
10
20
30
40
50
60
70
80
90
00
10
20
30
40
50
60
70
80
90
00
10
20
30
40
50
60
70
80
90
00
10
20
30
40
50
60
70
80
90
00
10
20
30
40
3.1
0.48
0.58
0.67
0.77
0.86
0.96
1.06
1.15
1.25
1.34
1.44
1.54
1.63
1.73
1.82
1.92
2.01
2,11
2.21
2.30
2.40
2.49
2.59
2.69
2.78
2.88
2.97
3.07
3.17
3.26
3.36
3.45
3.55
3.65
3.74
3.84
3.93
4.03
4.13
4.22
4.32
4.41
4.51
4.61
4.70
4.80
4.89
4.99
5.08
5.18
3.2
0.46
0.55
0.64
0.74
0.83
0.92
1.01
1.10
1.20
1.29
1.38
1.47
1.56
1.66
1.75
1.84
1.93
2.02
2.12
2.21
2.30
2.39
2.49
2.58
2.67
2.76
2.85
2.95
3.04
3.13
3.22
3.31
3.41
3.50
3.59
3.68
3.77
3.87
3.96
4.05
4.14
4.23
4.33
4.42
4.51
4.60
4.69
4.79
4.88
4.97
3.3
0.44
0.53
0.62
0.71
0.79
0.88
0.97
1.06
1.15
1.24
1.32
1.41
1.50
1.59
1.68
1.77
1.85
1.94
2.03
2.12
2.21
2.30
2.38
2.47
2.56
2.65
2.74
2.83
2.91
3.00
3.09
3.18
3.27
3.36
3.44
3.53
3.62
3.71
3.80
3.89
3.97
4.06
4.15
4.24
4.33
4.42
4.50
4.59
4.68
4.77
3.4
0.42
0.51
0.59
0.68
0.76
0.85
0.93
1.02
1.10
1.19
1.27
1.36
1.44
1.53
1.61
1.69
1.78
1.86
1.95
2.03
2.12
2.20
2.29
2.37
2.46
2.54
2.63
2.71
2.80
2.88
2.97
3.05
3.13
3.22
3.30
3.39
3.47
3.56
3.64
3.73
3.81
3.90
3.98
4.07
4.15
4.24
4.32
4.41
4.49
4.58
Partition Coefficient (Kow)
3.5
0.41
0.49
0.57
0.65
0.73
0.81
0.89
0.98
1.06
1.14
1.22
1.30
1.38
1.46
1.54
1.63
1.71
1.79
1.87
1.95
2.03
2.11
2.19
2.28
2.36
2.44
2.52
2.60
2.68
2.76
2.84
2.93
3.01
3.09
3.17
3.25
3.33
3.41
3.50
3.58
3.66
3.74
3.82
3.90
3.98
4.06
4.15
4.23
4.31
4.39
3.6
0.39
0.47
0.55
0.62
0.70
0.78
0.86
0.94
1.01
1.09
1.17
1.25
1.33
1.40
1.48
1.56
1.64
1.72
1.79
1.87
1.95
2.03
2.11
2.18
2.26
2.34
2.42
2.50
2.57
2.65
2.73
2.81
2.89
2.96
3.04
3.12
3.20
3.28
3.35
3.43
3.51
3.59
3.67
3.74
3.82
3.90
3.98
4.06
4.13
4.21
3.7
0.37
0.45
0.52
0.60
0.67
0.75
0.82
0.90
0.97
1.05
1.12
1.20
1.27
1.35
1.42
1.50
1.57
1.65
1.72
1.80
1.87
1.95
2.02
2.09
2.17
2.24
2.32
2.39
2.47
2.54
2.62
2.69
2.77
2.84
2.92
2.99
3.07
3.14
3.22
3.29
3.37
3.44
3.52
3.59
3.67
3.74
3.82
3.89
3.97
4.04
3.8
0.36
0.43
0.50
0.57
0.65
0.72
0.79
0.86
0.93
1.00
1.08
1.15
1.22
1.29
1.36
1.44
1.51
1.58
1.65
1.72
1.79
1.87
1.94
2.01
2.08
2.15
2.23
2.30
2.37
2.44
2.51
2.58
2.66
2.73
2.80
2.87
2.94
3.01
3.09
3.16
3.23
3.30
3.37
3.45
3.52
3.59
3.66
3.73
3.80
3.88
3.9
0.34
0.41
0.48
0.55
0.62
0.69
0.76
0.83
0.90
0.96
1.03
1.10
1.17
1.24
1.31
1.38
1.45
1.52
1.58
1.65
1.72
1.79
1.86
1.93
2.00
2.07
2.13
2.20
2.27
2.34
2.41
2.48
2.55
2.62
2.69
2.75
2.82
2.89
2.96
3.03
3.10
3.17
3.24
3.31
3.37
3.44
3.51
3.58
3.65
3.72
88
-------
Table 21. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.33
0.40
0.46
0.53
0.59
0.66
0.73
0.79
0.86
0.92
0.99
1.06
1.12
1.19
1.26
1.32
1.39
1.45
1.52
1.59
1.65
1.72
1.78
1.85
1.92
1.98
2.05
2.11
2.18
2.25
2.31
2.38
2.44
2.51
2.58
2.64
2.71
2.77
2.84
2.91
2.97
3.04
3.11
3.17
3.24
3.30
3.37
3.44
3.50
3.57
4.1
0.32
0.38
0.44
0.51
0.57
0.63
0.70
0.76
0.82
0.89
0.95
1.01
1.08
1.14
1.20
1.27
1.33
1.39
1.46
1.52
1.58
1.65
1.71
1.77
1.84
1.90
1.96
2.03
2.09
2.16
2.22
2.28
2.35
2.41
2.47
2.54
2.60
2.66
2.73
2.79
2.85
2.92
2.98
3.04
3.11
3.17
3.23
3.30
3.36
3.42
4.2
0.30
0.36
0.43
0.49
0.55
0.61
0.67
0.73
0.79
0.85
0.91
0.97
1.03
1.09
1.16
1.22
1.28
1.34
1.40
1.46
1.52
1.58
1.64
1.70
1.76
1.82
1.89
1.95
2.01
2.07
2.13
2.19
2.25
2.31
2.37
2.43
2.49
2.55
2.61
2.68
2.74
2.80
2.86
2.92
2.98
3.04
3.10
3.16
3.22
3.28
4.3
0.29
0.35
0.41
0.47
0.53
0.58
0.64
0.70
0.76
0.82
0.88
0.93
0.99
1.05
1.11
1.17
1.23
1.28
1.34
1.40
1.46
1.52
1.58
1.63
1.69
1.75
1.81
1.87
1.93
1.98
2.04
2.10
2.16
2.22
2.28
2.33
2.39
2.45
2.51
2.57
2.63
2.68
2.74
2.80
2.86
2.92
2.98
3.03
3.09
3.15
4.4
0.28
0.34
0.39
0.45
0.50
0.56
0.62
0.67
0.73
0.78
0.84
0.90
0.95
1.01
1.06
1.12
1.18
1.23
1.29
1.34
1.40
1.46
1.51
1.57
1.62
1.68
1.74
1.79
1.85
1.90
1.96
2.02
2.07
2.13
2.18
2.24
2.30
2.35
2.41
2.46
2.52
2.57
2.63
2.69
2.74
2.80
2.85
2.91
2.97
3.02
Partition Coefficient (Kow)
4.5
0.27
0.32
0.38
0.43
0.48
0.54
0.59
0.64
0.70
0.75
0.81
0.86
0.91
0.97
1.02
1.07
1.13
1.18
1.24
1.29
1.34
1.40
1.45
1.50
1.56
1.61
1.66
1.72
1.77
1.83
1.88
1.93
1.99
2.04
2.09
2.15
2.20
2.26
2.31
2.36
2.4-2
2.47
2.52
2.58
2.63
2.69
2.74
2.79
2.85
2.90
4
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
.6
26
31
36
41
46
52
57
62
67
72
77
82
88
93
98
03
08
13
19
24
29
34
39
44
49
55
60
65
70
75
80
85
91
96
01
06
11
16
22
27
32
37
42
47
52
58
63
68
73
78
4.7
0.25
0.30
0.35
0.40
0.44
0.49
0.54
0.59
0.64
0.69
0.74
0.79
0.84
0.89
0.94
0.99
1.04
1.09
1.14
1.19
1.24
1.29
1.33
1.38
1.43
1.48
1.53
1.58
1.63
1.68
1.73
1.78
1.83
1.88
1.93
1.98
2.03
2.08
2.13
2.17
2.22
2.27
2.32
2.37
2.42
2.47
2.52
2.57
2.62
2.67
4.8
0.24
0.28
0.33
0.38
0.43
0.47
0.52
0.57
0.62
0.66
0.71
0.76
0.81
0.85
0.90
0.95
1.00
1.04
1.09
1.14
1.19
1.23
1.28
1.33
1.38
1.42
1.47
1.52
1.56
1.61
1.66
1.71
1.75
1.80
1.85
1.90
1.94
1.99
2.04
2.09
2.13
2.18
2.23
2.28
2.32
2.37
2.42
2.47
2.51
2.56
4.9
0.23
0.27
0.32
0.36
0.41
0.45
0.50
0.55
0.59
0.64
0.68
0.73
0.77
0.82
0.86
0.91
0.96
1.00
1.05
1.09
1.14
1.18
1.23
1.27
1.32
1.36
1.41
1.46
1.50
1.55
1.59
1.64
1.68
1.73
1.77
1.82
1.87
1.91
1.96
2.00
2.05
2.09
2.14
2.18
2.23
2.27
2.32
2.37
2.41
2.46
89
-------
Table 22. List of Acrylates used by Nabholz and Platz to
develop the Fish 96-h LC50 SAR.
ACRYLATE
2-hydroxyethyl acrylate
2-hydroxypropyl acrylate
2-hydroxypropyl acrylate
2-hydroxypropyl acrylate
PMN 1983-36 **
Isobutyl acrylate
Isobutyl acrylate
Cyclohexyl acrylate
Hexyl acrylate
Hexyl acrylate
Lauryl acrylate
96-h LC50
(mg/L)
4.8
3.61
3.26
3.10
13.0
2.110
2.090
1.48
1.14
1.09
*
log
Kow
-0.058
0.251
0.251
0.251
1.6
2.204
2.204
2.778
3.392
3.392
6.566
* No mortalities within 96 hours at saturation.
** Chemical Structure is TSCA Confidential Business Information
(CBI).
90
-------
ACRYLATES
GREEN ALGAE, 8-d NEC (Growth)
ESTIMATED TOXICITY: We developed the 8-d NEC (no effect
concentration) for growth of freshwater green algae presented in
Table 23 from the SAR reported by Nabholz and Platz (1987) . To
find the estimated toxicity of a compound, locate the appropriate
log Kow value and then read down the column to the appropriate
molecular weight. The SAR developed by Nabholz and Platz is:
log 8-d NEC = -0.66 - 0.34 log Kow
8-d NEC is in millimoles per liter; N=3; Coefficient of
Determination (R2)=0.828
APPLICATION:
This SAR may be used to estimate toxicity for acrylates with
log Kow's up to 8.0. Allyl acrylate is expected be more toxic
than predicted by this SAR. Also, acrylates with
trimethoxysilane substitutions may be more toxic than predicted.
OTHER APPLICATIONS:
This SAR may be used for polyacrylates with log Kow's less
than 8.0 and molecular weights less than 1000.
LIMITATIONS:
For acrylates with log Kow's greater than 8.0, no adverse
effects are expected in a saturated solution.
REFERENCE:
Nabholz JV and RD Platz. 1987. Environmental Effects of
Acrylates and Methacrylates. I. Category Program Support
Document-Generic SNUR and II. Generic Environmental Hazard
Assessment (Addendum to Standard Review of PMN 87-930/931).
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
91
-------
Table 23. Acrylates: Green Algae, 8-d NEC values (mg/L) based on
a SAR developed by Nabholz and Platz (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
5.0
6.0
7.0
8.0
9.0
10.0
11.0
12.0
13.0
14.0
15.0
16.0
17.0
18.0
19,0
20.0
21.0
22.0
23.0
24.0
25.0
26.0
27.0
28.0
29.0
30.0
31.6
32.0
33.0
34.0
35.0
36.0
37.0
38.0
39.0
40.0
41.0
42.0
43.0
44.0
45.0
46.0
47.0
48.0
49.0
50.0
51.0
52.0
53.0
54.0
1.1
4.6
5.5
6.5
7.4
8.3
9.2
10.2
11.1
12.0
12.9
13.9
14.8
15.7
16.6
17.6
18.5
19.4
20.3
21.3
22.2
23.1
24.0
25.0
25.9
26.8
27.7
28.7
29.6
30.5
31.4
32.4
33.3
34.2
35.1
36.1
37.0
37.9
38.8
39.8
40.7
41.6
42.5
43.5
44.4
45.3
46.2
47.2
48.1
49.0
49.9
1.2
4.3
5.1
6.0
6.8
7.7
8.6
9.4
10.3
11.1
12.0
12.8
13.7
14.5
15.4
16.2
17.1
18.0
18.8
19.7
20.5
21.4
22.2
23.1
23.9
24.8
25.7
26.5
27.4
28.2
29.1
29.9
30.8
31.6
32.5
33.3
34.2
35.1
35.9
36.8
37.6
38.5
39.3
40.2
41.0
41.9
42.8
43.6
44.5
45.3
46.2
1.3
4.0
4.7
5.5
6.3
7.1
7.9
8.7
9.5
10.3
11.1
11.9
12.7
13.4
14.2
15.0
15.8
16.6
17.4
18.2
19.0
19.8
20.6
21.3
22.1
22.9
23.7
24.5
25.3
26.1
26.9
27.7
28.5
29.3
30.0
30.8
31.6
32.4
33.2
34.0
34.8
35.6
36.4
37.2
38.0
38.7
39.5
40.3
41.1
41.9
42.7
1.4
3.7
4.4
5.1
5.8
6.6
7.3
8.0
8.8
9.5
10.2
11.0
11.7
12.4
13.2
13.9
14.6
15.4
16.1
16.8
17.5
18.3
19.0
19.7
20.5
21.2
21.9
22.7
23.4
24.1
24.9
25.6
26.3
27.1
27.8
28.5
29.2
30.0
30.7
31.4
32.2
32.9
33.6
34.4
35.1
35.8
36.6
37.3
38.0
38.8
39.5
Partition Coefficient (Kow)
1.5
3.4
4.1
4.7
5.4
6.1
6.8
7.4
8.1
8.8
9.5
10.1
10.8
11.5
12.2
12.8
13.5
14.2
14.9
15.5
16.2
16.9
17.6
18.3
18.9
19.6
20.3
21.0
21.6
22.3
23.0
23.7
24.3
25.0
25.7
26.4
27.0
27.7
28.4
29.1
29.7
30.4
31.1
31.8
32.5
33.1
33.8
34.5
35.2
35.8
36.5
1.6
3.1
3.8
4.4
5.0
5.6
6.3
6.9
7.5
8.1
8.8
9.4
10.0
10.6
11.3
11.9
12.5
13.1
13.8
14.4
15.0
15.6
16.3
16.9
17.5
18.1
18.8
19.4
20.0
20.6
21.3
21.9
22.5
23.1
23.8
24.4
25.0
25.6
26.3
26.9
27.5
28.1
28.8
29.4
30.0
30.6
31.3
31.9
32.5
33.1
33.8
1.7
2.9
3.5
4.0
4.6
5.2
5.8
6.4
6.9
7.5
8.1
8.7
9.2
9.8
10.4
11.0
11.6
12.1
12.7
13.3
13.9
14.5
15.0
15.6
16.2
16.8
17.3
17.9
18.5
19.1
19.7
20.2
20.8
21.4
22.0
22.5
23.1
23.7
24.3
24.9
25.4
26.0
26.6
27.2
27.7
28.3
28.9
29.5
30.1
30.6
31.2
1.8
2.7
3.2
3.7
4.3
4.8
5.3
5.9
6.4
6.9
7.5
8.0
8.6
9.1
9.6
10.2
10.7
- 11.2
11.8
12.3
12.8
13.4
13.9
14.4
15.0
15.5
16.0
16.6
17.1
17.6
18.2
18.7
19.2
19.8
20.3
20.8
21.4
21.9
22.5
23.0
23.5
24.1
24.6
25.1
25.7
26.2
26.7
27.3
27.8
28.3
28.9
1.9
2.5
3.0
3.5
4.0
4.4
4.9
5.4
5.9
6.4
6.9
7.4
7.9
8.4
8.9
9.4
9.9
10.4
10.9
11.4
11.9
12.4
12.9
13.3
13.8
14.3
14.8
15.3
15.8
16.3
16.8
17.3
17.8
18.3
18.8
19.3
19.8
20.3
20.8
21.3
21.7
22.2
22.7
23.2
23.7
24.2
24.7
25.2
25.7
26.2
26.7
92
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
2.3
2.7
3.2
3.7
4.1
4.6
5.0
5.5
5.9
6.4
6.9
7.3
7.8
8.2
8.7
9.1
9.6
10.1
10.5
11.0
11.4
11.9
12.3
12.8
13.3
13.7
14.2
14.6
15.1
15.5
16.0
16.5
16.9
17.4
17.8
18.3
18.7
19.2
19.7
20.1
20.6
21.0
21.5
21.9
22.4
22.9
23.3
23.8
24.2
24.7
2.1
2.1
2.5
3.0
3.4
3.8
4.2
4.6
5.1
5.5
5.9
6.3
6.8
7.2
7.6
8.0
8.5
8.9
9.3
9.7
10.1
10.6
11.0
11.4
11.8
12.3
12.7
13.1
13.5
13.9
14.4
14.8
15.2
15.6
16.1
16.5
16.9
17.3
17.8
18.2
18.6
19.0
19.4
19.9
20.3
20.7
21.1
21.6
22.0
22.4
22.8
2.2
2.0
2.3
2.7
3.1
3.5
3.9
4.3
4.7
5.1
5.5
5.9
6.3
6.6
7.0
7.4
7.8
8.2
8.6
9.0
9.4
9.8
10.2
10.6
10.9
11.3
11.7
12.1
12.5
12.9
13.3
13.7
14.1
14.5
14.9
15.2
15.6
16.0
16.4
16.8
17.2
17.6
18.0
18.4
18.8
19.2
19.5
19.9
20.3
20.7
21.1
2.3
1.8
2.2
2.5
2.9
3.3
3.6
4.0
4.3
4.7
5.1
5.4
5.8
6.1
6.5
6.9
7.2
7.6
8.0
8.3
8.7
9.0
9.4
9.8
10.1
10.5
10.8
11.2
11.6
11.9
12.3
12.6
13.0
13.4
13.7
14.1
14.5
14.8
15.2
15.5
15.9
16.3
16.6
17.0
17.3
17.7
18.1
18.4
18.8
19.2
19.5
2.4
1.7
2.0
2.3
2.7
3.0
3.3
3.7
4.0
4.3
4.7
5.0
5.3
5.7
6.0
6.3
6.7
7.0
7.4
7.7
8.0
8.4
8.7
9.0
9.4
9.7
10.0
10.4
10.7
11.0
11.4
11.7
12.0
12.4
12.7
13.0
13.4
13.7
14.0
14.4
14.7
15.0
15.4
15.7
16.0
16.4
16.7
17.0
17.4
17.7
18.0
Partition Coefficient
2.5
1.5
1.9
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.3
5.6
5.9
6.2
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.1
12.4
12.7
13.0
13.3
13.6
13.9
14.2
14.5
14.8
15.1
15.5
15.8
16.1
16.4
16.7
2.6
1.4
1.7
2.0
2.3
2.6
2.9
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.1
5.4
5.7
6.0
6.3
6.6
6.9
7.1
7.4
7.7
8.0
8.3
8.6
8.9
9.1
9.4
9.7
10.0
10.3
10.6
10.9
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.1
13.4
13.7
14.0
14.3
14.6
14.9
15.1
15.4
2.7
1.3
1.6
1.8
2.1
2.4
2.6
2.9
3.2
3.4
3.7
4.0
4.2
4.5
4.8
5.0
5.3
5.5
5.8
6.1
6.3
6.6
6.9
7.1
7.4
7.7
7.9
8.2
8.5
8.7
9.0
9.2
9.5
9.8
10.0
10.3
10.6
10.8
11.1
11.4
11.6
11.9
12.2
12.4
12.7
12.9
13.2
13.5
13.7
14.0
14.3
2.
1.
1.
1.
2.
2.
2.
2.
2.
3.
3.
3.
3.
4.
4.
4.
4.
5.
5.
5.
5.
6.
6.
6.
6.
7.
7.
7.
7.
8.
8.
8.
8.
9.
9.
9.
9.
10.
10.
10.
10.
11.
11.
11.
11.
12.
12.
12.
12.
13.
13.
(Kow)
8
2
5
7
0
2
4
7
9
2
4
7
9
2
4
6
9
1
4
6
9
1
4
6
8
1
3
6
8
1
3
6
8
0
3
5
8
0
3
5
8
0
2
5
7
0
2
5
7
0
2
2.9
1.1
1.4
1.6
1.8
2.0
2.3
2.5
2.7
2.9
3.2
3.4
3.6
3.8
4.1
4.3
4.5
4.7
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6.6
6.8
7.0
7.2
7.5
7.7
7.9
8.1
8.4
8.6
8.8
9.0
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.1
11.3
11.5
11.7
12.0
12.2
93
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
31 n
XU
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
1.0
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6C
O
6.7
6.9
7.1
7.3
7.5
7.7
7.9
8.1
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.2
10.4
10.7
10.9
11.1
11.3
3.1
1.0
1.2
1.4
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.8
6f\
u
6.2
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.0
10.2
10.4
3.2
0.9
1.1
1.3
1.4
1.6
1.8
2.0
2.1
2.3
2.5
2.7
2.9
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.6
4.8
5.0
5.2
5.4
5e
D
5.7
5.9
6.1
6.3
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.0
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.6
3.3
0.8
1.0
1.2
1.3
1.5
1.7
1.8
2.0
2.1
2.3
2.5
2.6
2.8
3.0
3.1
3.3
3.5
3.6
3.8
4.0
4.1
4.3
4.5
4.6
4.8
5.0
5.3
5.5
5.6
5.8
5.9
6.1
6.3
6.4
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.8
7.9
8.1
8.3
8.4
8.6
8.8
8.9
3.4
0.8
0.9
1.1
1.2
1.4
1.5
1.7
1.8
2.0
2.1
2.3
2.4
2.6
2.7
2.9
3.1
3.2
3.4
3.5
3.7
3.8
4.0
4.1
4.3
4.4
4.6
4.9
5.0
5.2
5.3
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.6
7.8
7.9
8.1
8.2
Partition Coefficient (Kow)
3.5
0.7
0.8
1.0
1.1
1.3
1.4
1.6
1.7
1.8
2.0
2.1
2.3
2.4
2.5
2.7
2.8
3.0
3.1
3,2
3.4
3.5
3.7
3.8
4.0
4.1
4.2
4.5
4.7
4.8
4.9
5.1
5.2
5.4
5.5
5.7
5.8
5.9
6.1
6.2
6.4
6.5
6.6
6.8
6.9
7.1
7.2
7.3
7.5
7.6
3.6
0.7
0.8
0.9
1.0
1.2
1.3
1.4
1.6
1.7
1.8
2.0
2.1
2.2
2.4
2.5
2.6
2.7
2.9
3.0
3.1
3.3
3.4
3.5
3.7
3.8
3.9
4.2
4.3
4.4
4.6
4.7
4.8
5.0
5.1
5.2
5.4
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.5
6.7
6.8
6.9
7.1
3.7
0.6
0.7
0.8
1.0
1.1
1.2
1.3
1.4
1.6
1.7
1.8
1.9
2.1
2.2
2.3
2.4
2.5
2.7
2.8
2.9
3.0
3.1
3.3
3.4
3.5
3.6
3*7
/
3.9
4.0
4.1
4.2
4.3
4.5
4.6
4.7
4.8
5.0
5.1
5.2
5.3
5.4
5.6
5.7
5.8
5.9
6.0
6.2
6.3
6.4
6.5
3.8
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.4
3e
D
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.4
5.5
5.6
5.7
5.8
5.9
6.0
3.9
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3-5
. £.
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.5
5.6
94
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.48
0.57
0.67
0.76
0.86
0.95
1.05
1.15
1.24
1.34
1.43
1.53
1.62
1.72
1.81
1.91
2.01
2.10
2.20
2.29
2.39
2.48
2.58
2.67
2.77
2.86
2.96
3.06
3.15
3.25
3.34
3.44
3.53
3.63
3.72
3.82
3.92
4.01
4.11
4.20
4.30
4.39
4.49
4.58
4.68
4.77
4.87
4.97
5.06
5.16
4.1
0.44
0.53
0.62
0.71
0.79
0.88
0.97
1.06
1.15
1.24
1.32
1.41
1.50
1.59
1.68
1.77
1.85
1.94
2.03
2.12
2.21
2.30
2.38
2.47
2.56
2.65
2.74
2.83
2.91
3.00
3.09
3.18
3.27
3.36
3.44
3.53
3.62
3.71
3.80
3.89
3.97
4.06
4.15
4.24
4.33
4.42
4.50
4.59
4.68
4.77
4.2
0.41
0.49
0.57
0.65
0.73
0.82
0.90
0.98
1.06
1.14
1.22
1.31
1.39
1.47
1.55
1.63
1.71
1.80
1.88
1.96
2.04
2.12
2.20
2.29
2.37
2.45
2.53
2.61
2.69
2.78
2.86
2.94
3.02
3.10
3.18
3.27
3.35
3.43
3.51
3.59
3.67
3.76
3.84
3.92
4.00
4.08
4.16
4.25
4.33
4.41
4.3
0.38
0.45
0.53
0.60
0.68
0.76
0.83
0.91
0.98
1.06
1.13
1.21
1.28
1.36
1.43
1.51
1.59
1.66
1.74
1.81
1.89
1.96
2.04
2.11
2.19
2.27
2.34
2.42
2.49
2.57
2.64
2.72
2.79
2.87
2.94
3.02
3.10
3.17
3.25
3.32
3.40
3.47
3.55
3.62
3.70
3.78
3.85
3.93
4.00
4.08
4.4
0.35
0.42
0.49
0.56
0.63
0.70
0.77
0.84
0.91
0.98
1.05
1.12
1.19
1.26
1.33
1.40
1.47
1.54
1.61
1.68
1.75
1.82
1.89
1.96
2.02
2.09
2.16
2.23
2.30
2.37
2.44
2.51
2.58
2.65
2.72
2.79
2.86
2.93
3.00
3.07
3.14
3.21
3.28
3.35
3.42
3.49
3.56
3.63
3.70
3.77
Partition Coefficient (Kow)
4.5
0.32
0.39
0.45
0.52
0.58
0.65
0.71
0.77
0.84
0.90
0.97
1.03
1.10
1.16
1.23
1.29
1.36
1.42
1.49
1.55
1.61
1.68
1.74
1.81
1.87
1.94
2.00
2.07
2.13
2.20
2.26
2.32
2.39
2.45
2.52
2.58
2.65
2.71
2.78
2.84
2.91
2.97
3.03
3.10
3.16
3.23
3.29
3.36
3.42
3.49
4.6
0.30
0.36
0.42
0.48
0.54
0.60
0.66
0.72
0.78
0.84
0.90
0.96
1.01
1.07
1.13
1.19
1.25
1.31
1.37
1.43
1.49
1.55
1.61
1.67
1.73
1.79
1.85
1.91
1.97
2.03
2.09
2.15
2.21
2.27
2.33
2.39
2.45
2.51
2.57
2.63
2.69
2.75
2.81
2.87
2.93
2.99
3.04
3.10
3.16
3.22
4.7
0.28
0.33
0.39
0.44
0.50
0.55
0.61
0.66
0.72
0.77
0.83
0.88
0.94
0.99
1.05
1.10
1.16
1.21
1.27
1.32
1.38
1.44
1.49
1.55
1.60
1.66
1.71
1.77
1.82
1.88
1.93
1.99
2.04
2.10
2.15
2.21
2.26
2.32
2.37
2.43
2.48
2.54
2.59
2.65
2.71
2.76
2.82
2.87
2.93
2.98
4.8
0.26
0.31
0.36
0.41
0.46
0.51
0.56
0.61
0.66
0.71
0.77
0.82
0.87
0.92
0.97
1.02
1.07
1.12
1.17
1.23
1.28
1.33
1.38
1.43
1.48
1.53
1.58
1.63
1.68
1.74
1.79
1.84
1.89
1.94
1.99
2.04
2.09
2.14
2.20
2.25
2.30
2.35
2.40
2.45
2.50
2.55
2.60
2.65
2.71
2.76
4.9
0.24
0.28
0.33
0.38
0.42
0.47
0.52
0.57
0.61
0.66
0.71
0.76
0.80
0.85
0.90
0.94
0.99
1.04
1.09
1.13
1.18
1.23
1.27
1.32
1.37
1.42
1.46
1.51
1.56
1.61
1.65
1.70
1.75
1.79
1.84
1.89
1.94
1.98
2.03
2.08
2.12
2.17
2.22
2.27
2.31
2.36
2.41
2.45
2.50
2.55
95
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
5
0,
Oo
0.
0.
Oc
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
.0
22
26
31
35
39
44
48
52
57
61
65
70
74
79
83
87
92
96
00
05
09
13
18
22
27
31
35
40
44
48
53
57
62
66
70
75
79
83
88
92
96
01
05
10
14
18
23
27
31
36
5.1
0.20
0.24
0.28
0.32
0.36
0.40
0.44
0.48
0.52
0.57
0.61
0.65
0.69
0.73
0.77
0.81
0.85
0.89
0.93
0.97
1.01
1.05
1.09
1.13
1.17
1.21
1.25
1.29
1.33
1.37
1.41
1.45
1.49
1.53
1.57
1.61
1.65
1.70
1.74
1.78
1.82
1.86
1.90
1.94
1.98
2.02
2.06
2.10
2.14
2.18
5.2
0.19
0.22
0.26
0.30
0.34
0.37
0.41
0.45
0.49
0.52
0.56
0.60
0.63
0.67
0.71
0.75
0.78
0.82
0.86
0.90
0.93
0.97
1.01
1.05
1.08
1.12
1.16
1.19
1.23
1.27
1.31
1.34
1.38
1.42
1.46
1.49
1.53
1.57
1.60
1.64
1.68
1.72
1.75
1.79
1.83
1.87
1.90
1.94
1.98
2.02
5.3
0.17
0.21
0.24
0.28
0.31
0.35
0.38
0.41
0.45
0.48
0.52
0.55
0.59
0.62
0.66
0.69
Oo72
0.76
0.79
0.83
0.86
0.90
0.93
0.97
1.00
1.04
1.07
1.10
1.14
1.17
1.21
1.24
1.28
1.31
1.35
1.38
1.42
1.45
1.48
1.52
1.55
1.59
1.62
1.66
1.69
1.73
1.76
1.79
1.83
1.86
5.4
0.16
0.19
0.22
0.26
0.29
0.32
0.35
0.38
0.41
0.45
0.48
0.51
0.54
0.57
0.61
0.64
0.67
0.70
0.73
0.77
0.80
0.83
0.86
0.89
0.93
0.96
0.99
1.02
1.05
1.09
1.12
1.15
1.18
1.21
1.24
1.28
1.31
1.34
1.37
1.40
1.44
1.47
1.50
1.53
1.56
1.60
1.63
1.66
1.69
1.72
Partition Coefficient (Kow)
5.5
0.15
0.18
0.21
0.24
0.27
0.30
0.32
0.35
0.38
0.41
0.44
0.47
0.50
0.53
0.56
0.59
0.62
0.65
0.68
0.71
0.74
0.77
0.80
0.83
0.86
0.89
0.91
0.94
0.97
1.00
1.03
1.06
1.09
1.12
1.15
1.18
1.21
1.24
1.27
1.30
1.33
1.36
1.39
1.42
1.45
1.48
1.51
1.53
1.56
1.59
5.6
0.14
0.16
0.19
0.22
0.25
0.27
0.30
0.33
0.35
0.38
0.41
0.44
0.46
0.49
0.52
0.55
0.57
0.60
0.63
0.65
0.68
0.71
0.74
0.76
0.79
0.82
0.85
0.87
0.90
0.93
0.96
0.98
1.01
1.04
1.06
1.09
1.12
1.15
1.17
1.20
1.23
1.26
1.28
1.31
1.34
1.36
1.39
1.42
1.45
1.47
5.7
0.13
0.15
0.18
0.20
0.23
0.25
0.28
0.30
0.33
0.35
0.38
0.40
0.43
0.45
0.48
0.50
0.53
0.56
0.58
0.61
0.63
0.66
0.68
0.71
0.73
0.76
0.78
0.81
0.83
0.86
0.88
0.91
0.93
0.96
0.98
1.01
1.03
1.06
1.09
1.11
1.14
1.16
1.19
1.21
1.24
1.26
1.29
1.31
1.34
1.36
5.8
0.12
0.14
0.16
0.19
0.21
0.23
0.26
0.28
0.30
0.33
0.35
0.37
0.40
0.42
0.44
0.47
0.49
0.51
0.54
0.56
0.58
0,61
0.63
0.65
0.68
0.70
0.72
0.75
0.77
0.79
0.82
0.84
0.86
0.89
0.91
0.93
0.96
0.98
1.00
1.03
1.05
1.07
1.10
1.12
1.14
1.17
1.19
1.21
1.24
1.26
5.9
0.11
0.13
0.15
0.17
0.19
0.22
0.24
0.26
0.28
0.30
0.32
0.35
0.37
0.39
0.41
0.43
0.45
0.47
0.50
0.52
0.54
0.56
0.58
0.60
0.63
0.65
0.67
0.69
0.71
0.73
0.76
0.78
0.80
0.82
0.84
0.86
0.88
0.91
0.93
0.95
0.97
0.99
1.01
1.04
1.06
1.08
1.10
1.12
1.14
1.17
96
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
6
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
.0
10
12
14
16
18
20
22
24
26
28
30
32
34
36
38
40
42
44
46
48
50
52
54
56
58
60
62
64
66
68
70
72
74
76
78
80
82
84
86
88
90
92
94
96
98
00
02
04
06
08
6.1
0.09
0.11
0.13
0.15
0.17
0.18
0.20
0.22
0.24
0.26
0.28
0.30
0.31
0.33
0.35
0.37
0.39
0.41
0.42
0.44
0.46
0.48
0.50
0.52
0.54
0.55
0.57
0.59
0.61
0.63
0.65
0.66
0.68
0.70
0.72
0.74
0.76
0.77
0.79
0.81
0.83
0.85
0.87
0.89
0.90
0.92
0.94
0.96
0.98
1.00
6.2
0.09
0.10
0.12
0.14
0.15
0.17
0.19
0.20
0.22
0.24
0.26
0.27
0.29
0.31
0.32
0.34
0.36
0.38
0.39
0.41
0.43
0.44
0.46
0.48
0.49
0.51
0.53
0.55
0.56
0.58
0.60
0.61
0.63
0.65
0.67
0.68
0.70
0.72
0.73
0.75
0.77
0.78
0.80
0.82
0.84
0.85
0.87
0.89
0.90
0.92
6.3
0.08
0.09
0.11
0.13
0.14
0.16
0.17
0.19
0.21
0.22
0.24
0.25
0.27
0.28
0.30
0.32
0.33
0.35
0.36
0.38
0.39
0.41
0.43
0.44
0.46
0.47
0.49
0.50
0.52
0.54
0.55
0.57
0.58
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.71
0.73
0.74
0.76
0.77
0.79
0.80
0.82
0.84
0.85
6.4
0.07
0.09
0.10
0.12
0.13
0.15
0.16
0.18
0.19
0.20
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.36
0.38
0.39
0.41
0.42
0.44
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.55
0.57
0.58
0.60
0.61
0.63
0.64
0.66
0.67
0.69
0.70
0.71
0.73
0.74
0.76
0.77
0.79
Partition Coefficient (Kow)
6.5
0.07
0.08
0.09
0.11
0.12
0.13
0.15
0.16
0.18
0.19
0.20
0.22
0.23
0.24
0.26
0.27
0.28
0.30
0.31
0.32
0.34
0.35
0.36
0.38
0.39
0.40
0.42
0.43
0.45
0.46
0.47
0.49
0.50
0.51
0.53
0.54
0.55
0.57
0.58
0.59
0.61
0.62
0.63
0.65
0.66
0.67
0.69
0.70
0.71
0.73
6.6
0.06
0.07
0.09
0.10
0.11
0.12
0.14
0.15
0.16
0.17
0.19
0.20
0.21
0.22
0.24
0.25
0.26
0.27
0.29
0.30
0.31
0.32
0.34
0.35
0.36
0.37
0.39
0.40
0.41
0.42
0.44
0.45
0.46
0.47
0.49
0.50
0.51
0.52
0.54
0.55
0.56
0.57
0.59
0.60
0.61
0.62
0.64
0.65
0.66
0.67
6.7
0.06
0.07
0.08
0.09
0.10
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.20
0.21
0.22
0.23
0.24
0.25
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.35
0.36
0.37
0.38
0.39
0.40
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.50
0.51
0.52
0.53
0.54
0.55
0.57
0.58
0.59
0.60
0.61
0.62
6.8
0.05
0.06
0.07
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
0.54
0.55
0.57
0.58
6.9
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
.0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
97
-------
Table 23. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
7.0
0.05
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.47
0.48
0.49
7
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
.1
04
05
06
07
08
08
09
10
11
12
13
13
14
15
16
17
18
19
19
20
21
22
23
24
24
25
26
27
28
29
30
30
31
32
33
34
35
35
36
37
38
39
40
40
41
42
43
44
45
46
7.2
0.04
0.05
0.05
0.06
0.07
0.08
0.09
0.09
0.10
0.11
0.12
0.12
0.13
0.14
0.15
0.16
0.16
0.17
0.18
0.19
0.19
0.20
0.21
0.22
0.23
0.23
0.24
0.25
0.26
0.27
0.27
0.28
0.29
0.30
0.30
0.31
0.32
0.33
0.34
0.34
0.35
0.36
0.37
0.37
0.38
0.39
0.40
0.41
0.41
0.42
7.3
0.04
0.04
0.05
0.06
0.06
0.07
0.08
0.09
0.09
0.10
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.17
0.18
0.19
0.19
0.20
0.21
0.22
0.22
0.23
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.29
0.30
0.30
0.31
0.32
0.32
0.33
0.34
0.35
0.35
0.36
0.37
0.37
0.38
0.39
7.4
0.03
0.04
0.05
0.05
0.06
0.07
0.07
0.08
0.09
0.09
0.10
0.11
0.11
0.12
0.13
0.13
0.14
0.15
0.15
0.16
0.17
0.17
0.18
0.19
0.19
0.20
0.21
0.21
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.29
0.29
0.30
0.31
0.31
0.32
0.33
0.33
0.34
0.35
0.35
0.36
Partition Coefficient (Kow)
7.5
0.03
0.04
0.04
0.05
0.06
0.06
0.07
0.07
0.08
0.09
0.09
0.10
0.10
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.15
0.16
0.17
0.17
0.18
0.18
0.19
0.20
0.20
0.21
0.22
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.28
0.29
0.30
0.30
0.31
0.31
0.32
0.33
0.33
7.6
0.03
0.03
0.04
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.26
0.27
0.27
0.28
0.29
0.29
0.30
0.30
0.31
7.7
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.14
0.15
0,15
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.25
0.25
0.26
0.26
0.27
0.27
0.28
0.28
7.8
0.02
0.03
0.03
0.04
0.04
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.20
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.25
0.25
0.26
0.26
7.9
0.02
0.03
0.03
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.14
0.14
0.15
0.15
0.16
0.16
0.17
0.17
0.18
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.23
0.24
0.24
98
-------
Table 24. List of Acrylates used by Nabholz and Platz to
develop Green Algae 8-d NEC SAR for growth.
8-d NEC log
ACRYLATE (mg/L) Kow
Methyl acrylate 7.0 0.747
n-butyl acrylate 9.3 2.334
2-ethylhexyl acrylate >1.0 4.320
99
-------
100
-------
ACRYLATES
BLUE GREEN ALGAE, 8-d NEC (Growth)
ESTIMATED TOXICITY: We developed the 8-d NEC (no effect
concentration) for growth of freshwater green algae (or
cyanobacteria) presented in Table 25 from the SAR developed by
Nabholz and Platz (1987). To find the estimated toxicity of a
compound, locate the appropriate log Kow value and then read down
the column to the appropriate molecular weight. The SAR developed
by Nabholz and Platz is:
log 8-d NEC = -1.25 - 0.48 log Kow
3-d NEC is in millimoles per liter; N=3; Coefficient of
Determination (R2)=0.865
APPLICATION:
This SAR may be used to estimate toxicity for acrylates
with log Kow's up to 8.0. Allyl acrylate is expected be more
toxic than predicted by this SAR. Also, acrylates with
trimethoxysilane substitutions may be more toxic than predicted.
OTHER APPLICATIONS:
This SAR may be used for polyacrylates with log Kow 's
less than 8.0 and molecular weights less than 1000.
LIMITATIONS:
For acrylates with log Kow's greater than 8.0, no adverse
effects are expected in a saturated solution.
REFERENCE:
Nabholz JV and RD Platz. 1987. Environmental Effects of
Acrylates and Methacrylates. I. Category Program Support
Document-Generic SNUR and II. Generic Environmental Hazard
Assessment (Addendum to Standard Review of PMN 87-930/931).
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
101
-------
Table 25. Acrylates: Blue Green Algae, 8-d NEC values (mg/L)
based on a SAR developed by Nabholz and Platz (1987)
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
0.9
1.1
1.3
1.5
1.7
1.9
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.7
9.9
10.1
1.1
0.8
1.0
1.2
1.3
1.5
1.7
1.8
2.0
2.2
2.3
2.5
2.7
2.8
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.2
4,3
4.5
4.7
4.8
5.0
5.2
5.3
5.5
5.7
5.8
6.0
6.2
6.3
6.5
6.7
6.8
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.2
8.3
8.5
8.7
8.8
9.0
1.2
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.1
3.3
3.4
3.6
3.7
3.9
4.0
4.2
4.3
4.5
4.6
4.8
4.9
5.1
5.2
5.4
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.6
7.8
7.9
8.1
1.3
0.7
0.8
0.9
1.1
1.2
1.3
1.5
1.6
1.7
1.9
2.0
2.1
2.3
2.4
2.5
2.7
2.8
2.9
3.1
3.2
3.3
3.5
3.6
3.7
3.9
4.0
4.1
4.3
4.4
4.5
4.7
4.8
4.9
5.1
5.2
5.3
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.5
6.7
6.8
7.0
7.1
7.2
1.4
0.6
0.7
0.8
1.0
1.1
1.2
1.3
1.4
1.6
1.7
1.8
1.9
2.0
2.2
2.3
2.4
2.5
2.6
2.8
2.9
3.0
3.1
3.2
3.4
3.5
3.6
3.7
3.8
3.9
4.1
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.7
5.9
6.0
6.1
6.2
6.3
6.5
Partition Coefficient (Kow)
1.5
0.5
0.6
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.7
5.8
1.6
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
1.7
0.4
0.5
0.6
0.7
0.8
0.9
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.6
1.8
0.4
0.5
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.2
2.2
2.3
2.4
2.5
2.5
2.6
2.7
2.8
2.8
2.9
3.0
3.1
3.2
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.8
3.9
4.0
4.1
4.2
1.9
0.3
0.4
0.5
0.6
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
3.6
3.7
102
-------
Table 25. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
.0
31
37
43
49
55
62
68
74
80
86
92
99
05
11
17
23
29
36
42
48
54
60
66
73
79
85
91
97
03
10
16
22
28
34
40
47
53
59
65
71
77
84
90
96
02
08
14
21
27
33
2.1
0.28
0.33
0.39
0.44
0.50
0.55
0.61
0.66
0.72
0.77
0.83
0.88
0.94
0.99
1.05
1.10
1.16
1.21
1.27
1.32
1.38.
1.44
1.49
1.55
1.60
1.66
1.71
1.77
1.82
1.88
1.93
1.99
2.04
2.10
2.15
2.21
2.26
2.32
2.37
2.43
2.48
2.54
2.59
2.65
2.71
2.76
2.82
2.87
2.93
2.98
2.2
0.25
0.30
0.35
0.40
0.44
0.49
0.54
0.59
0.64
0.69
0.74
0.79
0.84
0.89
0.94
0.99
1.04
1.09
1.14
1.19
1.24
1.29
1.33
1.38
1.43
1.48
1.53
1.53
1.63
1.68
1.73
1.78
1.83
1.88
1.93
1.98
2.03
2.08
2.13
2.17
2.22
2.27
2.32
2.37
2.42
2.47
2.52
2.57
2.62
2.67
2.3
0.22
0.27
0.31
0.35
0.40
0.44
0.49
0.53
0.58
0.62
0.66
0.71
0.75
0.80
0.84
0.89
0.93
0.97
1.02
1.06
1.11
1.15
1.19
1.24
1.28
1.33
1.37
1.42
1.46
1.50
1.55
1.59
1.64
1.68
1.73
1.77
1.81
1.86
1.90
1.95
1.99
2.04
2.08
2.12
2.17
2.21
2.26
2.30
2.35
2.39
2.4
0.20
0.24
0.28
0.32
0.36
0.40
0.44
0.48
0.52
0.55
0.59
0.63
0.67
0.71
0.75
0.79
0.83
0.87
0.91
0.95
0.99
1.03
1.07
1.11
1.15
1.19
1.23
1.27
1.31
1.35
1.39
1.43
1.47
1.51
1.55
1.59
1.62
1.66
1.70
1.74
1.78
1.82
1.86
1.90
1.94
1.98
2.02
2.06
2.10
2.14
Partition Coefficient (Kow)
2.5
0.18
0.21
0.25
0.28
0.32
0.35
0.39
0.43
0.46
0.50
0.53
0.57
0.60
0.64
0.67
0.71
0.75
0.78
0.82
0.85
0.89
0.92
0.96
0.99
1.03
1.06
1.10
1.14
1.17
1.21
1.24
1.28
1.31
1.35
1.38
1.42
1.45
1.49
1.53
1.56
1.60
1.63
1.67
1.70
1.74
1.77
1.81
1.85
1.88
1.92
2.6
0.16
0.19
0.22
0.25
0.29
0.32
0.35
0.38
0.41
0.44
0.48
0.51
0.54
0.57
0.60
0.64
0.67
0.70
0.73
0.76
0.79
0.83
0.86
0.89
0.92
0.95
0.98
1.02
1.05
1.08
1.11
1.14
1.18
1.21
1.24
1.27
1.30
1.33
1.37
1.40
1.43
1.46
1.49
1.52
1.56
1.59
1.62
1.65
1.68
1.72
2.7
0.14
0.17
0.20
0.23
0.26
0.28
0.31
0.34
0.37
0.40
0.4.3
0.46
0.48
0.51
0.54
0.57
0.60
0.63
0.65
0.68
0.71
0.74
0.77
0.80
0.82
0.85
0.88
0.91
0.94
0.97
1.00
1.02
1.05
1.08
1.11
1.14
1.17
1.19
1.22
1.25
1.28
1.31
1.34
1.37
1.39
1.42
1.45
1.48
1.51
1.54
2.8
0.13
0.15
0.18
0.20
0.23
0.25
0.28
0.31
0.33
0.36
0.38
0.41
0.43
0.46
0.48
0.51
0.53
0.56
0.59
0.61
0.64
0.66
0.69
0.71
0.74
0.76
0.79
0.81
0.84
0.87
0.89
0.92
0.94
0.97
0.99
1.02
1.04
1.07
1.10
1.12
1.15
1.17
1.20
1.22
1.25
1.27
1.30
1.32
1.35
1.38
2.9
0.11
0.14
0.16
0.18
0.21
0.23
0.25
0.27
0.30
0.32
0.34
0.36
0.39
0.41
0.43
0.46
0.48
0.50
0.52
0.55
0.57
0.59
0.62
0.64
0.66
0.68
0.71
0.73
0.75
0.78
0.80
0.82
0.84
0.87
0.89
0.91
0.93
0.96
0.98
1.00
1.03
1.05
1.07
1.09
1.12
1.14
1.16
1.19
1.21
1.23
103
-------
Table 25. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
0.10
0,12
0.14
0.16
0.18
0.20
0.22
0.25
0.27
0.29
0.31
0.33
0.35
0.37
0.39
0.41
0.43
0.45
0.47
0.49
0.51
0.53
0.55
0.57
0.59
0.61
0.63
0.65
0.67
0.69
0.71
0.74
0.76
0.78
0.80
0.82
0.84
0.86
0.88
0.90
0.92
0.94
0.96
0.98
1.00
1.02
1.04
1.06
1.08
1.10
3.1
0.09
0.11
0.13
0.15
0.16
0.18
0.20
0.22
0.24
0.26
0.27
0.29
0.31
0.33
0.35
0.37
0.38
0.40
0.42
0.44
0.46
0.48
0.49
0.51
0.53
0.55
0.57
0.58
0.60
0.62
0.64
0.66
0.68
0.69
0.71
0.73
0.75
0.77
0.79
0.80
0.82
0.84
0.86
0.88
0.90
0.91
0.93
0.95
0.97
0.99
3.2
0.08
0.10
0.11
0.13
0.15
0.16
0.18
0.20
0.21
0.23
0.25
0.26
0.28
0.29
0.31
0.33
0.34
0.36
0.38
0.39
0.41
0.43
0.44
0.46
0.47
0.49
0.51
0.52
0.54
0.56
0.57
0.59
0.61
0.62
0.64
0.65
0.67
0.69
0.70
0.72
0.74
0.75
0.77
0.79
0.80
0.82
0.83
0.85
0.87
0.88
3.3
0.07
0.09
0.10
0.12
0.13
0.15
0.16
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.37
0.38
0.40
0.41
0.43
0.44
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.57
0.59
0.60
0.62
0.63
0.64
0.66
0.67
0.69
0.70
0.72
0.73
0.75
0.76
0.78
0.79
3.4
0.07
0.08
0.09
0.10
0.12
0.13
0.14
0.16
0.17
0.18
0.20
0.21
0.22
0.24
0.25
0.26
0.28
0.29
0.30
0.31
0.33
0.34
0.35
0.37
0.38
0.39
0.41
0.42
0.43
0.45
0.46
0.47
0.49
0.50
0.51
0.52
0.54
0.55
0.56
0.58
0.59
0.60
0.62
0.63
0.64
0.66
0.67
0.68
0.70
0.71
Partition Coefficient (Kow)
3.5
0.06
0.07
0.08
0.09
0.11
0.12
0.13
0.14
0.15
0.16
0.18
0.19
0.20
0.21
0.22
0.23
0.25
0.26
0.27
0.28
0.29
0.31
0.32
0.33
0.34
0.35
0.36
0.38
0.39
0.40
0.41
0.42
0.43
0.45
0.46
0.47
0.48
0.49
0.51
0.52
0.53
0.54
0.55
0.56
0.58
0.59
0.60
0.61
0.62
0.63
3.6
0.05
0.06
0.07
0.08
0.09
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.52
0.53
0.54
0.55
0.56
0.57
3.7
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
3.8
0.04
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.11
0.12
0.13
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.19
0.20
0.21
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.30
0.31
0.32
0.33
0.34
0.35
0.35
0.36
0.37
0.38
0.39
0.40
0.40
0.41
0.42
0.43
0.44
0.45
0.46
3.9
0.04
0.05
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.11
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.17
0.18
0.19
0.20
0.20
0.21
0.22
0.23
0.23
0.24
0.25
0.26
0.26
0.27
0.28
0.29
0.29
0.30
0.31
0.32
0.32
0.33
0.34
0.35
0.35
0.36
0.37
0.38
0.39
0.39
0.40
0.41
104
-------
Table 25. Continued.
Logarithm of OctanoJJ'Water Partition Coefficient (Kow)
Mol.
Weight 4.0 4.1 4.2 4.3 4.4 4.5 4.6 4.7 4.8 4.9
so o34 oo o27 o24 o22 oi9 o? oi6 o4 o
60 .041 .036 .033 .029 .026 .023 .021 .019 .017 .015
70 .047 .042 .038 .034 .030 .027 .024 .022 .020 .018
80 .054 .048 .043 .039 .035 .031 .028 .025 .022 .020
90 .061 .054 .049 .044 .039 .035 .031 .028 .025 .023
100 .068 .061 .054 .049 .043 .039 .035 .031 .028 .025
110 .074 .067 .060 .053 .048 .043 .038 .034 .031 .028
120 .081 .073 .065 .058 .052 .047 .042 .037 .034 .030
130 .088 .079 .070 .063 .056 .051 .045 .041 .036 .033
140 .095 .085 .076 .068 .061 .054 .049 .044 .039 .035
150 .101 .091 .081 .073 .065 .058 .052 .047 .042 .038
160 .108 .097 .087 .078 .070 .062 .056 .050 .045 .040
170 .115 .103 .092 .082 .074 .066 .059 .053 .047 .043
180 .122 .109 .098 .087 .078 .070 .063 .056 .050 .045
190 .128 .115 .103 .092 .083 .074 .066 .059 .053 .048
200 .135 .121 .108 .097 .087 .078 .070 .062 .056 .050
210 .142 .127 .114 .102 .091 .082 .073 .065 .059 .053
220 .149 .133 .119 .107 .096 .086 .077 .069 .061 .055
230 .155 .139 .125 .112 .100 .089 .080 .072 .064 .058
240 .162 .145 .130 .116 .104 .093 .084 .075 .067 .060
250 .169 .151 .136 .121 .109 .097 .087 .078 .070 .063
260 .176 .157 .141 .126 .113 .101 .091 .081 .073 .065
270 .183 .163 .146 .131 .117 .105 .094 .084 .075 .068
280 .189 .169 .152 .136 .122 .109 .098 .087 .078 .070
290 .196 .176 .157 .141 .126 .113 .101 .090 .081 .073
300 .203 .182 .163 .146 .130 .117 .105 .094 .084 .075
310 .210 .188 .168 .150 .135 .121 .108 .097 .087 .078
320 .216 .194 .173 .155 .139 .124 .111 .100 .089 .080
330 .223 .200 .179 .160 .143 .128 .115 .103 .092 .083
340 .230 .206 .184 .165 .148 .132 .118 .106 .095 .085
350 .237 .212 .190 .170 .152 .136 .122 .109 .098 .088
360 .243 .218 .195 .175 .156 .140 .125 .112 .101 .090
370 .250 .224 .201 .180 .161 .144 .129 .115 .103 .093
380 .257 .230 .206 .184 .165 .148 .132 .119 .106 .095
390 .264 .236 .211 .189 .169 .152 .136 .122 .109 .098
400 .270 .242 .217 .194 .174 .156 .139 .125 .112 .100
410 .277 .248 .222 .199 .178 .160 .143 .128 .114 .103
420 .284 .254 .228 .204 .182 .163 .146 .131 .117 .105
430 .291 .260 .233 .209 .187 .167 .150 .134 .120 .108
440 .297 .266 .238 .214 .191 .171 .153 .137 .123 .110
450 .304 .272 .244 .218 .196 .175 .157 .140 .126 .113
460 .311 .278 .249 .223 .200 .179 .160 .143 .128 .115
470 .318 .285 .255 .228 .204 .183 .164 .147 .131 .118
480 .325 .291 .260 .233 .209 .187 .167 .150 .134 .120
490 .331 .297 .266 .238 .213 .191 .171 .153 .137 .123
500 .338 .303 .271 .243 .217 .195 .174 .156 .140 .125
510 .345 .309 .276 .247 .222 .198 .178 .159 .142 .128
520 .352 .315 .282 .252 .226 .202 .181 .162 .145 .130
530 .358 .321 .287 .257 .230 .206 .185 .165 .148 .133
540 .365 .327 .293 .262 .235 .210 .188 .168 .151 .135
105
-------
Table 25. Continued.
Logarithm q£ Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 5.0 5.1 5.2 5.3 5.4 5.5 5.6 5.7 5.8 5.9
50Toil.010.009.008.007.006.006.005.005.004
60 .013 .012 .011 .010 .009 .008 .007 .006 .006 .005
70 .016 .014 .013 .011 .010 .009 .008 .007 .006 .006
80 .018 .016 .014 .013 .012 .010 .009 .008 .007 .007
90 .020 .018 .016 .014 .013 .012 .010 .009 .008 .007
100 .022 .020 .018 .016 .014 .013 .012 .010 .009 .008
110 .025 .022 .020 .018 .016 .014 .013 .011 .010 .009
120 .027 .024 .022 .019 .017 .015 .014 .012 .011 .010
130 .029 .026 .023 .021 .019 .017 .015 .013 .012 .011
140 .031 .028 .025 .022 .020 .018 .016 .014 .013 .012
150 .034 .030 .027 .024 .022 .019 .017 .015 .014 .012
160 .036 .032 .029 .026 .023 .021 .018 .017 .015 .013
170 .038 .034 .031 .027 .024 .022 .020 .018 .016 .014
180 .040 .036 .032 .029 .026 .023 .021 .019 .017 .015
190 .043 .038 .034 .031 .027 .024 .022 .020 .018 .016
200 .045 .040 .036 .032 .029 .026 .023 .021 .018 .017
210 .047 .042 .038 .034 .030 .027 .024 .022 .019 .017
220 .049 .044 .039 .035 .032 .028 .025 .023 .020 .018
230 .051 .046 .041 .037 .033 .030 .027 .024 .021 .019
240 .054 .048 .043 .039 .035 .031 .028 .025 .022 .020
250 .056 .050 .045 .040 .036 .032 .029 .026 .023 .021
260 .058 .052 .047 .042 .037 .033 .030 .027 .024 .022
270 .060 .054 .048 .043 .039 .035 .031 .028 .025 .022
280 .063 .056 .050 .045 .040 .036 .032 .029 .026 .023
290 .065 .058 .052 .047 .042 .037 .033 .030 .027 .024
300 .067 .060 .054 .048 .043 .039 .035 .031 .028 .025
310 .069 .062 .056 .050 .045 .040 .036 .032 .029 .026
320 .072 .064 .057 .051 .046 .041 .037 .033 .030 .026
330 .074 .066 .059 .053 .047 .043 .038 .034 .031 .027
340 .076 .068 .061 .055 .049 .044 .039 .035 .031 .028
350 .078 .070 .063 .056 .050 .045 .040 .036 .032 .029
360 .081 .072 .065 .058 .052 .046 .042 .037 .033 .030
370 .083 .074 .066 .059 .053 .048 .043 .038 .034 .031
380 .085 .076 .068 .061 .055 .049 .044 .039 .035 .031
390 .087 .078 .070 .063 .056 .050 .045 .040 .036 .032
400 .090 .080 .072 .064 .058 .052 .046 .041 .037 .033
410 .092 .082 .074 .066 .059 .053 .047 .042 .038 .034
420 .094 .084 .075 .067 .060 .054 .048 .043 .039 .035
430 .096 .086 .077 .069 .062 .055 .050 .044 .040 .036
440 .099 .088 .079 .071 .063 .057 .051 .045 .041 .036
450 .101 .090 .081 .072 .065 .058 .052 .046 .042 .037
460 .103 .092 .083 .074 .066 .059 .053 .048 .043 .038
470 .105 .094 .084 .076 .068 .061 .054 .049 .043 .039
480 .107 .096 .086 .077 .069 .062 .055 .050 .044 .040
490 .110 .098 .088 .079 .071 .063 .057 .051 .045 .041
500 .112 .100 .090 .080 .072 .064 .058 .052 .046 .041
510 .114 .102 .092 .082 .073 .066 .059 .053 .047 .042
520 .116 .104 .093 .084 .075 .067 .060 .054 .048 .043
530 .119 .106 .095 .085 .076 .068 .061 .055 .049 .044
540 .121 .108 .097 .087 .078 .070 .062 .056 .050 .045
106
-------
Table 25. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 6.0 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9
50.004.003.003.003.002.002.002.002.002.001
60 .004 .004 .004 .003 .003 .003 .002 .002 .002 .002
70 .005 .005 .004 .004 .003 .003 .003 .002 .002 .002
80 .006 .005 .005 .004 .004 .003 .003 .003 .002 .002
90 .007 .006 .005 .005 .004 .004 .003 .003 .003 .002
100 .007 .007 .006 .005 .005 .004 .004 .003 .003 .003
110 .008 .007 .007 .006 .005 .005 .004 .004 .003 .003
120 .009 .008 .007 .006 .006 .005 .005 .004 .004 .003
130 .010 .009 .008 .007 .006 .006 .005 .004 .004 .004
140 .010 .009 .008 .007 .007 .006 .005 .005 .004 .004
150 .011 .010 .009 .008 .007 .006 .006 .005 .005 .004
160 .012 .011 .010 .009 .008 .007 .006 .005 .005 .004
170 .013 .011 .010 .009 .008 .007 .006 .006 .005 .005
180 .013 .012 .011 .010 .009 .008 .007 .006 .006 .005
190 .014 .013 .011 .010 .009 .008 .007 .006 .006 .005
200 .015 .013 .012 .011 .010 .009 .008 .007 .006 .005
210 .016 .014 .012 .011 .010 .009 .008 .007 .006 .006
220 .016 .015 .013 .012 .010 .009 .008 .008 .007 .006
230 .017 .015 .014 .012 .011 .010 .009 .008 .007 .006
240 .018 .016 .014 .013 .011 .010 .009 .008 .007 .007
250 .019 .017 .015 .013 .012 .011 .010 .009 .008 .007
260 .019 .017 .015 .014 .012 .011 .010 .009 .008 .007
270 .020 .018 .016 .014 .013 .012 .010 .009 .008 .007
280 .021 .019 .017 .015 .013 .012 .011 .010 .009 .008
290 .021 .019 .017 .015 .014 .012 .011 .010 .009 .008
300 .022 .020 .018 .016 .014 .013 .011 .010 .009 .008
310 .023 .021 .018 .016 .015 .013 .012 .011 .009 .008
320 .024 .021 .019 .017 .015 .014 .012 .011 .010 .009
330 .024 .022 .020 .018 .016 .014 .013 .011 .010 .009
340 .025 .023 .020 .018 .016 .015 .013 .012 .010 .009
350 .026 .023 .021 .019 .017 .015 .013 .012 .011 .010
360 .027 .024 .021 .019 .017 .015 .014 .012 .011 .010
370 .027 .025 .022 .020 .018 .016 .014 .013 .011 .010
380 .028 .025 .023 .020 .018 .016 .015 .013 .012 .010
390 .029 .026 .023 .021 .019 .017 .015 .013 .012 .011
400 .030 .027 .024 .021 .019 .017 .015 .014 .012 .011
410 .030 .027 .024 .022 .020 .017 .016 .014 .013 .011
420 .031 .028 .025 .022 .020 .018 .016 .014 .013 .012
430 .032 .029 .026 .023 .020 .018 .016 .015 .013 .012
440 .033 .029 .026 .023 .021 .019 .017 .015 .013 .012
450 .033 .030 .027 .024 .021 .019 .017 .015 .014 .012
460 .034 .031 .027 .024 .022 .020 .018 .016 .014 .013
470 .035 .031 .028 .025 .022 .020 .018 .016 .014 .013
480 .036 .032 .029 .026 .023 .020 .018 .016 .015 .013
490 .036 .033 .029 .026 .023 .021 .019 .017 .015 .013
500 .037 .033 .030 .027 .024 .021 .019 .017 .015 .014
510 .038 .034 .030 .027 .024 .022 .019 .017 .016 .014
520 .039 .035 .031 .028 .025 .022 .020 .018 ,016 .014
530 .039 .035 .031 .028 .025 .023 .020 .018 .016 .015
540 .040 .036 .032 .029 .026 .023 .021 .018 .017 .015
107
-------
Table 25. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
7.0
.0012
.0015
.0017
.0020
.0022
.0025
.0027
.0029
.0032
.0034
.0037
.0039
.0042
.0044
.0047
.0049
.0052
.0054
.0056
.0059
.0061
.0064
.0066
.0069
.0071
.0074
.0076
.0079
.0081
.0083
.0086
.0088
.0091
.0093
.0096
.0098
.0101
.0103
.0106
.0108
.0110
.0113
.0115
.0118
.0120
.0123
.0125
.0128
.0130
.0133
7.1
.0011
.0013
.0015
.0018
.0020
.0022
.0024
.0026
.0029
.0031
.0033
.0035
.0037
.0040
.0042
.0044
.0046
.0048
.0051
.0053
.0055
.0057
.0059
.0062
.0064
.0066
.0068
.0070
.0073
.0075
.0077
.0079
.0081
.0084
.0086
.0088
.0090
.0092
.0095
.0097
.0099
.0101
.0103
.0105
.0108
.0110
.0112
.0114
.0116
.0119
7.2
.0010
.0012
.0014
.0016
.0018
.0020
.0022
.0024
.0026
.0028
.0030
.0031
.0033
.0035
.0037
.0039
.0041
.0043
.0045
.0047
.0049
.0051
.0053
.0055
.0057
.0059
.0061
.0063
.0065
.0067
.0069
.0071
.0073
.0075
.0077
.0079
.0081
.0083
.0085
.0087
.0089
.0091
.0092
.0094
.0096
.0098
.0100
.0102
.0104
.0106
7.3
.0009
.0011
.0012
.0014
.0016
.0018
.0019
.0021
.0023
.0025
.0026
.0028
.0030
.0032
.0033
.0035
.0037
.0039
.0041
.0042
.0044
.0046
o0048
.0049
.0051
.0053
.0055
.0056
.0058
.0060
.0062
.0063
.0065
.0067
.0069
.0070
.0072
.0074
.0076
.0078
.0079
.0081
.0083
.0085
.0086
.0088
.0090
.0092
.0093
.0095
7.4
.0008
.0009
.0011
.0013
.0014
.0016
.0017
.0019
.0021
.0022
.0024
.0025
.0027
.0028
.0030
.0032
.0033
.0035
.0036
.0038
.0039
.0041
.0043
.0044
.0046
.0047
.0049
.0050
.0052
.0054
.0055
.0057
.0058
.0060
.0062
.0063
.0065
.0066
.0068
.0069
.0071
.0073
.0074
.0076
.0077
.0079
.0080
.0082
.0084
.0085
7.5
.0007
.0008
.0010
.0011
.0013
.0014
.0016
.0017
.0018
.0020
.0021
.0023
.0024
.0025
.0027
.0028
.0030
.0031
.0032
.0034
.0035
.0037
.0038
.0040
.0041
.0042
.0044
.0045
.0047
.0048
.0049
.0051
.0052
.0054
.0055
.0057
.0058
.0059
.0061
.0062
.0064
.0065
.0066
.0068
.0069
.0071
.0072
.0073
.0075
.0076
7.6
.0006
.0008
.0009
.0010
.0011
.0013
.0014
.0015
.0016
.0018
.0019
.0020
.0022
.0023
.0024
.0025
.0027
.0028
.0029
.0030
.0032
.0033
.0034
.0035
.0037
.0038
.0039
.0040
.0042
.0043
.0044
.0046
.0047
.0048
.0049
.0051
.0052
.0053
.0054
.0056
.0057
.0058
.0059
.0061
.0062
.0063
.0065
.0066
.0067
.0068
»
*
0
c
.
.
.
,
.
m
.
.
7.7
0006
0007
0008
0009
0010
0011
0012
0014
0015
0016
0017
0018
0019
0020
0022
0023
0024
0025
0026
0027
0028
0029
0031
0032
0033
0034
0035
0036
0037
0039
0040
0041
0042
0043
0044
0045
0046
0048
0049
0050
0051
0052
0053
0054
0055
0057
0058
0059
0060
0061
7.8
.0005
.0006
.0007
.0008
.0009
.0010
.0011
.0012
.0013
.0014
.0015
.0016
.0017
.0018
.0019
.0020
.0021
.0022
.0023
.0024
.0025
.0026
.0027
.0028
.0029
.0030
.0031
.0032
.0033
.0034
.0035
.0037
.0038
.0039
.0040
.0041
.0042
.0043
.0044
.0045
.0046
.0047
.0048
.0049
.0050
.0051
.0052
.0053
.0054
.0055
7.9
.0005
.0005
.0006
.0007
.0008
.0009
.0010
.0011
.0012
.0013
.0014
.0015
.0015
.0016
.0017
.0018
.0019
.0020
.0021
.0022
.0023
.0024
.0025
.0025
.0026
.0027
.0028
.0029
.0030
.0031
.0032
.0033
.0034
.0034
.0035
.0036
.0037
.0038
.0039
.0040
.0041
.0042
.0043
.0044
.0044
.0045
.0046
.0047
.0048
.0049
108
-------
Table 26. List of Acrylates used by Nabholz and Platz to
develop the Blue Green Algae 8-d NEC SAR for growth.
8-d NEC log
ACRYLATE (ng/L) Kow
Methyl acrylate 1.3 0.747
n-butyl acrylate 1.3 2.334
2-ethylhexyl acrylate 0.06 4.320
109
-------
110
-------
ACRYLATES
PROTOZOAN (Paramecium), 48-h NEC (Growth)
ESTIMATED TOXICITY: We developed the 48-h NEC (no effect
concentration) for growth of protozoa shown in Table 27 from the
SAR developed by Nabholz and Platz (1987). To find the estimated
toxicity of a compound, locate the appropriate log Kow value and
then read down the column to the appropriate molecular weight.
The SAR developed by Nabholz and Platz is:
log 48-h NEC = -0.81 - 0.26 log Kow
48-h NEC is in millimoles per liter; N=3; Coefficient of
Determination (R2)=0.941
APPLICATION:
This SAR may be used to estimate toxicity for acrylates
with log Kow's up to 8.0. Allyl acrylate is expected be more
toxic than predicted by this SAR.
OTHER APPLICATIONS:
This SAR may be used for polyacrylates with log Kow's
less than 8.0 and molecular weights less than 1000.
LIMITATIONS:
For acrylates with log Kow's greater than 8.0, no adverse
effects are expected in a saturated solution.
REFERENCE:
Nabholz JV and RD Platz. 1987. Environmental Effects of
Acrylates and Methacrylates. I. Category Program Support
Document-Generic SNUR and II. Generic Environmental Hazard
Assessment (Addendum to Standard Review of PMN 87-930/931).
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
Ill
-------
Table 27. Acrylates: Protozoan (Paramecium), 48-h NEC values
(mg/L) based on a SAR by Nabholz and Platz (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
4.3
5.1
6.0
608
7.7
8.5
9.4
10.2
11.1
11.9
12.8
13.6
14.5
15.3
16.2
17.0
17.9
18.7
19.6
20.4
21.3
22.1
23.0
23.8
24.7
25.5
26.4
27.2
28.1
28.9
29.8
30.6
31.5
32.3
33.2
34.0
34.9
35.7
36.6
37.5
38.3
39.2
40.0
40.9
41.7
42.6
43.4
44.3
45.1
46.0
1.1
4.0
4.8
5.6
6.4
7.2
8.0
8.8
9.6
10.4
11.2
12.0
12.8
13.6
14.4
15.2
16.0
16o8
17.6
18.4
19.2
20.0
20.8
21.6
22.4
23.2
24.1
24.9
25.7
26.5
27.3
28.1
28.9
29.7
30.5
31.3
32.1
32.9
33.7
34.5
35.3
36.1
36.9
37.7
38.5
39.3
40.1
40.9
41.7
42.5
43.3
1.2
3.8
4.5
5.3
6.0
6.8
7.6
8.3
9.1
9.8
10.6
11.3
12.1
12.8
13.6
14.3
15.1
15.9
16.6
17.4
18.1
18.9
19.6
20.4
21.1
21.9
22.7
23.4
24.2
24.9
25.7
26.4
27.2
27.9
28.7
29.4
30.2
31.0
31.7
32.5
33.2
34.0
34.7
35.5
36.2
37.0
37.8
38.5
39.3
40.0
40.8
1.3
3.6
4.3
5.0
5.7
6.4
7.1
7.8
8.5
9.2
10.0
10.7
11.4
12.1
12.8
13.5
14.2
14.9
15.6
16.4
17.1
17.8
18 o 5
19.2
19.9
20.6
21.3
22.0
22.8
23.5
24.2
24.9
25.6
26.3
27.0
27.7
28.4
29.2
29.9
30.6
31.3
32.0
32.7
33.4
34.1
34.8
35.6
36.3
37.0
37.7
38.4
1.4
3.3
4.0
4.7
5.4
6.0
6.7
7.4
8.0
8.7
9.4
10.0
10.7
11.4
12.1
12.7
13.4
14.1
14.7
15.4
16.1
16.7
17.4
18.1
18.8
19.4
20.1
20.8
21.4
22.1
22.8
23.4
24.1
24.8
25.5
26.1
26.8
27.5
28.1
28.8
29.5
30.1
30.8
31.5
32.2
32.8
33.5
34.2
34.8
35.5
36.2
Partition Coefficient (Kow)
1.5
3.2
3.8
4.4
5.0
5.7
6.3
6.9
7.6
8.2
8.8
9.5
10.1
10.7
11.4
12.0
12.6
13.3
13.9
14.5
15.1
15.8
16.4
17.0
17.7
18.3
18.9
19.6
20.2
20.8
21.5
22.1
22.7
23.3
24.0
24.6
25.2
25.9
26.5
27.1
27.8
28.4
29.0
29.7
30.3
30.9
31.5
32.2
32.8
33.4
34.1
1.6
3.0
3.6
4.2
4.8
5.3
5.9
6.5
7.1
7.7
8.3
8.9
9.5
10.1
10.7
11.3
11.9
12.5
13.1
13 o 7
14.3
14.9
15.5
16.0
16.6
17.2
17.8
18.4
19.0
19.6
20.2
20.8
21.4
22.0
22.6
23.2
23.8
24.4
25.0
25.6
26.1
26.7
27.3
27.9
28.5
29.1
29.7
30.3
30.9
31.5
32.1
1.7
2.8
3.4
3.9
4.5
5.0
5.6
6.2
6.7
7.3
7.8
8.4
9.0
9.5
10.1
10.6
11.2
11.8
12.3
12.9
13.4
14.0
14.6
15.1
15.7
16.2
16.8
17.4
17.9
18.5
19.0
19.6
20.2
20.7
21.3
21.8
22.4
23.0
23.5
24.1
24,6
25.2
25.7
26.3
26.9
27.4
28.0
28.5
29.1
29.7
30.2
1.8
2.6
3.2
3.7
4.2
4.7
5.3
5.8
6.3
6.9
7.4
7.9
8.4
9.0
9.5
10.0
10.5
11.1
11.6
12.1
12.7
13.2
13.7
14.2
14.8
15.3
15.8
16.3
16.9
17.4
17.9
18.5
19.0
19.5
20.0
20.6
21.1
21.6
22.1
22.7
23.2
23.7
24.3
24.8
25.3
25.8
26.4
26.9
27.4
27.9
28.5
1.9
2.5
3.0
3.5
4.0
4.5
5.0
5.5
6.0
6.5
7.0
7.4
7.9
8.4
8.9
9.4
9.9
10.4
10.9
11.4
11.9
12.4
12.9
13.4
13.9
14.4
14.9
15.4
15.9
16.4
16.9
17.4
17.9
18.4
18.9
19.4
19.9
20.4
20.9
21.4
21.9
22.3
22.8
23.3
23.8
24.3
24.8
25.3
25.8
26.3
26.8
112
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
2.3
2.8
3.3
3.7
4.2
4.7
5.1
5.6
6.1
6.5
7.0
7.5
8.0
8.4
8.9
9.4
9.8
10.3
10.8
11.2
11.7
12.2
12.6
13.1
13.6
14.0
14.5
15.0
15.4
15.9
16.4
16.8
17.3
17.8
18.2
18.7
19.2
19.6
20.1
20.6
21.0
21.5
22.0
22.5
22.9
23.4
23.9
24.3
24.8
25.3
2.1
2.2
2.6
3.1
3.5
4.0
4.4
4.8
5.3
5.7
6.2
6.6
7.0
7.5
7.9
8.4
8.8
9.3
9.7
10.1
10.6
11.0
11.5
11.9
12.3
12.8
13.2
13.7
14.1
14.5
15.0
15.4
15.9
16.3
16.7
17.2
17.6
18.1
18.5
18.9
19.4
19.8
20.3
20.7
21.1
21.6
22.0
22.5
22.9
23.3
23.8
2.2
2.1
2.5
2.9
3.3
3.7
4.1
4.6
5.0
5.4
5.8
6.2
6.6
7.1
7.5
7.9
8.3
8.7
9.1
9.5
10.0
10.4
10.8
11.2
11.6
12.0
12.4
12.9
13.3
13.7
14.1
14.5
14.9
15.4
15.8
16.2
16.6
17.0
17.4
17.8
18.3
18.7
19.1
19.5
19.9
20.3
20.7
21.2
21.6
22.0
22.4
2.3
2.0
2.3
2.7
3.1
3.5
3.9
4.3
4.7
5.1
5.5
5.9
6.3
6.6
7.0
7.4
7.8
8.2
8.6
9.0
9.4
9.8
10.2
10.6
10.9
11.3
11.7
12.1
12.5
12.9
13.3
13.7
14.1
14.5
14.9
15.2
15.6
16.0
16.4
16.8
17.2
17.6
18.0
18.4
18.8
19.2
19.5
19.9
20.3
20.7
21.1
2.4
1.8
2.2
2.6
2.9
3.3
3.7
4.0
4.4
4.8
5.2
5.5
5.9
6.3
6.6
7.0
7.4
7.7
8.1
8.5
8.8
9.2
9.6
9.9
10.3
10.7
11.0
11.4
11.8
12.1
12.5
12.9
13.3
13.6
14.0
14.4
14.7
15.1
15.5
15.8
16.2
16.6
16.9
17.3
17.7
18.0
18.4
18.8
19.1
19.5
19.9
Partition Coefficient (Kow)
2.5
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.2
4.5
4.9
5.2
5.5
5.9
6.2
6.6
6.9
7.3
7.6
8.0
8.3
8.7
9.0
9.4
9.7
10.1
10.4
10.7
11.1
11.4
11.8
12.1
12.5
12.8
13.2
13.5
13.9
14.2
14.6
14.9
15.3
15.6
15.9
16.3
16.6
17.0
17.3
17.7
18.0
18.4
18.7
2.6
1.6
2.0
2.3
2.6
2.9
3.3
3.6
3.9
4.2
4.6
4.9
5.2
5.6
5.9
6.2
6.5
6.9
7.2
7.5
7.8
8.2
8.5
8.8
9.1
9.5
9.8
10.1
10.5
10.8
11.1
11.4
11.8
12.1
12.4
12.7
13.1
13.4
13.7
14.0
14.4
14.7
15.0
15.3
15.7
16.0
16.3
16.7
17.0
17.3
17.6
2.7
1.5
1.8
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6.2
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.6
8.9
9.2
9.5
9.8
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.2
14.5
14.8
15.1
15.4
15.7
16.0
16.3
16.6
2.8
1.4
1.7
2.0
2.3
2.6
2.9
3.2
3.5
3.8
4.1
4.3
4.6
4.9
5.2
5.5
5.8
6.1
6.4
6.7
7.0
7.2
7.5
7.8
8.1
8.4
8.7
9.0
9.3
9.6
9.9
10.1
10.4
10.7
11.0
11.3
11.6
11.9
12.2
12.5
12.7
13.0
13.3
13.6
13.9
14.2
14.5
14.8
15.1
15.4
15.6
2.9
1.4
1.6
1.9
2.2
2.5
2.7
3.0
3.3
3.5
3.8
4.1
4.4
4.6
4.9
5.2
5.5
5.7
6.0
6.3
6.5
6.8
7.1
7.4
7.6
7.9
8.2
8.5
8.7
9.0
9.3
9.6
9.8
10.1
10.4
10.6
10.9
11.2
11.5
11.7
12.0
12.3
12.6
12.8
13.1
13.4
13.6
13.9
14.2
14.5
14.7
113
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
1.3
1.5
1.8
2.1
2.3
2.6
2.8
3.1
3.3
3.6
3.9
4.1
4.4
4.6
4.9
5.1
5.4
5.7
5.9
6.2
6.4
6.7
6.9
7.2
7.5
7.7
8.0
8.2
8.5
8.7
9.0
9.3
9.5
9.8
10.0
10.3
10.5
10.8
11.1
11.3
11.6
11.8
12.1
12.3
12.6
12.9
13.1
13.4
13.6
13.9
3.1
1.2
1.5
1.7
1.9
2.2
2.4
2.7
2.9
3.1
3.4
3.6
3.9
4.1
4.4
4.6
4.8
5.1
5.3
5.6
5.8
6.1
6.3
6.5
6.8
7.0
7.3
7.5
7.7
8.0
8.2
8.5
8.7
9.0
9.2
9.4
9.7
9.9
10.2
10.4
10.7
10.9
11.1
11.4
11.6
11.9
12.1
12.3
12.6
12.8
13.1
3.2
1.1
1.4
1.6
1.8
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.9
4.1
4.3
4.6
4.8
5.0
5.2
5.5
5.7
5.9
6.2
6.4
6.6
6.8
7.1
7.3
7.5
7.8
8.0
8.2
8.4
8.7
8.9
9.1
9.3
9.6
9.8
10.0
10.3
10.5
10.7
10.9
11.2
11.4
11.6
11.9
12.1
12.3
3.3
1.1
1.3
1.5
1.7
1.9
2.1
2.4
2.6
2.8
3.0
3.2
3.4
3.7
3.9
4.1
4.3
4.5
4.7
4.9
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.7
6.9
7.1
7.3
7.5
7.7
7.9
8.2
8.4
8.6
8.8
9.0
9.2
9.5
9.7
9.9
10.1
10.3
10.5
10.7
11.0
11.2
11.4
11.6
3.4
1.0
1.2
1.4
1.6
1.8
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.5
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
10.7
10.9
Partition Coefficient (Kow)
3.5
1.0
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.1
5.3
5.5
5,7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.1
9.3
9.5
9.7
9.9
10.1
10.3
3.6
0.9
1.1
1.3
1.4
1.6
1.8
2.0
2.2
2.3
2.5
2.7
2.9
3.1
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.6
5.7
5.9
6.1
6.3
6.5
6.6
6.8
7.0
7.2
7.4
7.5
7.7
7.9
8.1
8.3
8.4
8.6
8.8
9.0
9.2
9.3
9.5
9.7
3.7
0.8
1.0
1.2
1.4
1.5
1.7
1.9
2.0
2.2
2.4
2.5
2.7
2.9
3.0
3.2
3.4
3.5
3,7
3.9
4.1
4.2
4.4
4.6
4.7
4.9
5.1
5.2
5.4
5.6
5.7
5.9
6.1
6.3
6.4
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.8
7.9
8.1
8.3
8.5
8.6
8.8
9.0
9.1
3.8
0.8
1.0
1.1
1.3
1.4
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.9
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.1
4.3
4.5
4.6
4.8
4.9
5.1
5.3
5.4
5.6
5.7
5.9
6.1
6.2
6.4
6.5
6.7
6.8
7.0
7.2
7.3
7.5
7.6
7.8
8.0
8.1
8.3
8.4
8.6
3.9
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.1
3.3
3.4
3.6
3.7
3.9
4.0
4.2
4.3
4.5
4.6
4.8
4.9
5.1
5.2
5.4
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.6
7.8
7.9
8.1
114
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.71
0.85
0.99
1.13
1.27
1.41
1.55
1.70
1.84
1.98
2.12
2.26
2.40
2.54
2.68
2.83
2.97
3.11
3.25
3.39
3.53
3.67
3.81
3.96
4.10
4.24
4.38
4.52
4.66
4.80
4.94
5.09
5.23
5.37
5.51
5.65
5.79
5.93
6.07
6.22
6.36
6.50
6.64
6.78
6.92
7.06
7.20
7.35
7.49
7.63
4.1
0.67
0.80
0.93
1.06
1.20
1.33
1.46
1.60
1.73
1.86
2.00
2.13
2.26
2.39
2.53
2.66
2.79
2.93
3.06
3.19
3.33
3.46
3.59
3.73
3.86
3.99
4.12
4.26
4.39
4,52
4.66
4.79
4.92
5.06
5.19
5.32
5.45
5.59
5.72
5.85
5.99
6.12
6.25
6.39
6.52
6.65
6.79
6.92
7.05
7.18
4.2
0.63
0.75
0.88
1.00
1.13
1.25
1.38
1.50
1.63
1.75
1.88
2.01
2.13
2.26
2.38
2.51
2.63
2.76
2.88
3.01
3.13
3.26
3.38
3.51
3.63
3.76
3.88
4.01
4.14
4.26
4.39
4.51
4.64
4.76
4.89
5.01
5.14
5.26
5.39
5.51
5.64
5.76
5.89
6.02
6.14
6.27
6.39
6.52
6.64
6.77
4.3
0.59
0.71
0.83
0.94
1.06
1.18
1.30
1.42
1.53
1.65
1.77
1.89
2.01
2.12
2.24
2.36
2.48
2.60
2.71
2.83
2.95
3.07
3.19
3.30
3.42
3.54
3.66
3.78
3.90
4.01
4.13
4.25
4.37
4.49
4.60
4.72
4.84
4.96
5.08
5.19
5.31
5.43
5.55
5.67
5.78
5.90
6.02
6.14
6.26
6.37
4.4
0.56
0.67
0.78
0.89
1.00
1.11
1.22
1.33
1.45
1.56
1.67
1.78
1.89
2.00
2.11
2.22
2.33
2.45
2.56
2.67
2.78
2.89
3.00
3.11
3.22
3.34
3.45
3.56
3.67
3.78
3.89
4.00
4.11
4.22
4.34
4.45
4.56
4.67
4.78
4.89
5.00
5.11
5.23
5.34
5.45
5.56
5.67
5.78
5.89
6.00
Partition Coefficient (Kow)
4.5
0.52
0.63
0.73
0.84
0.94
1.05
1.15
1.26
1.36
1.47
1.57
1.68
1.78
1.88
1.99
2.09
2.20
2.30
2.41
2.51
2.62
2.72
2.83
2.93
3.04
3.14
3.25
3.35
3.46
3.56
3.66
3.77
3.87
3.98
4.08
4.19
4.29
4.40
4.50
4.61
4.71
4.82
4.92
5.03
5.13
5.24
5.34
5.45
5.55
5.65
4.6
0.49
0.59
0.69
0.79
0.89
0.99
1.08
1.18
1.28
1.38
1.48
1.58
1.68
1.78
1.87
1.97
2.07
2.17
2.27
2.37
2.47
2.56
2.66
2.76
2.86
2.96
3.06
3.16
3.25
3.35
3.45
3.55
3.65
3.75
3.85
3.95
4.04
4.14
4.24
4.34
4.44
4.54
4.64
4.73
4.83
4.93
5.03
5.13
5.23
5.33
4.7
0.46
0.56
0.65
0.74
0.84
0.93
1.02
1.11
1.21
1.30
1.39
1.49
1.58
1.67
1.77
1.86
1.95
2.04
2.14
2.23
2.32
2.42
2.51
2.60
2.69
2.79
2.88
2.97
3.07
3.16
3.25
3.34
3.44
3.53
3.62
3.72
3.81
3.90
3.99
4.09
4.18
4.27
4.37
4.46
4.55
4.64
4.74
4.83
4.92
5.02
4.8
0.44
0.52
0.61
0.70
0.79
0.87
0.96
1.05
1.14
1.22
1.31
1.40
1.49
1.57
1.66
1.75
1.84
1.92
2.01
2.10
2.19
2.27
2.36
2.45
2.54
2.62
2.71
2.80
2.89
2.97
3.06
3.15
3.24
3.32
3.41
3.50
3.59
3.67
3.76
3.85
3.94
4.02
4.11
4.20
4.29
4.37
4.46
4.55
4.64
4.72
4.9
0.41
0.49
0.58
0.66
0.74
0.82
0.91
0.99
1.07
1.15
1.24
1.32
1.40
1.48
1.57
1.65
1.73
1.81
1.90
1.98
2.06
2.14
2.23
2.31
2.39
2.47
2.55
2.64
2.72
2.80
2.88
2.97
3.05
3.13
3.21
3.30
3.38
3.46
3.54
3.63
3.71
3.79
3.87
3.96
4.04
4.12
4.20
4.29
4.37
4.45
115
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
5
0.
0.
0.
0.
Oo
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2«
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
4.
4.
4.
.0
39
47
54
62
70
78
85
93
01
09
16
24
32
40
47
55
63
71
79
86
94
02
10
17
25
33
41
48
56
64
72
79
87
95
03
10
18
26
34
42
49
57
65
73
80
88
96
04
11
19
5.1
0.37
0.44
0.51
0.58
0.66
0.73
0.80
0.88
0.95
1.02
1.10
1.17
1.24
1.32
1.39
1.46
1.54
1.61
1.68
1.75
1.83
1.90
1.97
2.05
2.12
2.19
2.27
2.34
2.41
2.49
2.56
2.63
2.71
2.78
2.85
2.92
3.00
3.07
3.14
3.22
3.29
3.36
3.44
3.51
3.58
3.66
3.73
3.80
3.88
3.95
5.2
0.34
0.41
0.48
0.55
0.62
0.69
0.76
0.83
0.90
0.96
1.03
1.10
1.17
1.24
1.31
1.38
1.45
1.52
1.58
1.65
1.72
1.79
1.86
1.93
2.00
2.07
2.13
2.20
2.27
2.34
2.41
2.48
2.55
2.62
2.69
2.75
2.82
2.89
2.96
3.03
3.10
3.17
3.24
3.31
3.37
3.44
3.51
3.58
3.65
3.72
5.3
0.32
0.39
0.45
0.52
0.58
0.65
0.71
0.78
0.84
0.91
0.97
1.04
1.10
1.17
1.23
1.30
1.36
1.43
Ic49
1.56
1.62
1.69
1.75
1.82
1.88
1.95
2.01
2.08
2.14
2.21
2.27
2.34
2.40
2.46
2.53
2.59
2.66
2.72
2.79
2.85
2.92
2.98
3.05
3.11
3.18
3.24
3.31
3.37
3.44
3.50
5.4
0.31
0.37
0.43
0.49
0.55
0.61
0.67
0.73
0.79
0.86
0.92
0.98
1.04
1.10
1.16
1.22
1.28
1.34
1.41
1.47
1.53
1.59
1.65
1.71
1.77
1.83
1.89
1.96
2.02
2.08
2.14
2.20
2.26
2.32
2.38
2.44
2.50
2.57
2.63
2.69
2.75
2.81
2.87
2.93
2.99
3.05
3.12
3.18
3.24
3.30
Partition Coefficient (Kow)
5.5
0.29
0.35
0.40
0.46
0.52
0.58
0.63
0.69
0.75
0.81
0.86
0.92
0.98
1.04
1.09
1.15
1.21
1.27
1.32
1.38
1.44
1.50
1.55
1.61
1.67
1.73
1.78
1.84
1.90
1.96
2.01
2.07
2.13
2.19
2.24
2.30
2.36
2.42
2.47
2.53
2.59
2.65
2.70
2.76
2.82
2.88
2.93
2.99
3.05
3.11
5.6
0.27
0.33
0.38
0.43
0.49
0.54
0.60
0.65
0.70
0.76
0.81
0.87
0.92
0.98
1.03
1.08
1.14
1.19
1.25
1.30
1.36
1.41
1.46
1.52
1.57
1.63
1.68
1.73
1.79
1.84
1.90
1.95
2.01
2.06
2.11
2.17
2.22
2.28
2.33
2.38
2.44
2.49
2.55
2.60
2.66
2.71
2.76
2.82
2.87
2.93
5.7
0.26
0.31
0.36
0.41
0.46
0.51
0.56
0.61
0.66
0.71
0.77
0.82
0.87
0.92
0.97
1.02
1.07
1.12
1.17
1.23
1.28
1.33
1.38
1.43
1.48
1.53
1.58
1.63
1.68
1.74
1.79
1.84
1.89
1.94
1.99
2.04
2.09
2.14
2.20
2.25
2.30
2.35
2.40
2.45
2.50
2.55
2.60
2.65
2.71
2.76
5.8
0.24
0.29
0.34
0.38
0.43
0.48
0.53
0.58
0.63
0.67
0.72
0.77
0.82
0.87
0.91
0.96
1.01
1.06
1.11
1.15
1.20
1.25
1.30
1.35
1.39
1.44
1.49
1.54
1.59
1.63
1.68
1.73
1.78
1.83
1.88
1.92
1.97
2.02
2.07
2.12
2.16
2.21
2.26
2.31
2.36
2.40
2.45
2.50
2.55
2.60
5.9
0.23
0.27
0.32
0.36
0.41
0.45
0.50
0.54
0.59
0.63
0.68
0.72
0.77
0.82
0.86
0.91
0.95
1.00
1.04
1.09
1.13
1.18
1.22
1.27
1.31
1.36
1.40
1.45
1.49
1.54
1.59
1.63
1.68
1.72
1.77
1.81
1.86
1.90
1.95
1.99
2.04
2.08
2.13
2.17
2.22
2.26
2.31
2.36
2.40
2.45
116
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
'490
500
510
520
530
540
Logarithm of Octanol/Water
6.0
0.21
0.26
0.30
0.34
0.38
0.43
0.47
0.51
0.55
0.60
0.64
0.68
0.73
0.77
0.81
0.85
0.90
0.94
0.98
1.02
1.07
1.11
1.15
1.19
1.24
1.28
1.32
1.37
1.41
1.45
1.49
1.54
1.58
1.62
1.66
1.71
1.75
1.79
1.83
1.88
1.92
1.96
2.00
2.05
2.09
2.13
2.18
2.22
2.26
2.30
6.1
0.20
0.24
0.28
0.32
0.36
0.40
0.44
0.48
0.52
0.56
0.60
0.64
0.68
0.72
0.76
0.80
0.84
0.88
0.92
0.96
1.00
1.04
1.08
1.13
1.17
1.21
1.25
1.29
1.33
1.37
1.41
1.45
1.49
1.53
1.57
1.61
1.65
1.69
1.73
1.77
1.81
1.85
1.89
1.93
1.97
2.01
2.05
2.09
2.13
2.17
6.2
0.19
0.23
0.26
0.30
0.34
0.38
0.42
0.45
0.49
0.53
0.57
0.61
0.64
0.68
0.72
0.76
0.79
0.83
0.87
0.91
0.95
0.98
1.02
1.06
1.10
1.14
1.17
1.21
1.25
1.29
1.32
1.36
1.40
1.44
1.48
1.51
1.55
1.59
1.63
1.67
1.70
1.74
1.78
1.82
1.85
1.89
1.93
1.97
2.01
2.04
6.3
0.18
0.21
0.25
0.29
0.32
0.36
0.39
0.43
0.46
0.50
0.53
0.57
0.61
0.64
0.68
0.71
0.75
0.78
0.82
0.86
0.89
0.93
0.96
1.00
1.03
1.07
1.10
1.14
1.18
1.21
1.25
1.28
1.32
1.35
1.39
1.43
1.46
1.50
1.53
1.57
1.60
1.64
1.68
1.71
1.75
1.78
1.82
1.85
1.89
1.92
6.4
0.17
0.20
0.24
0.27
0.30
0.34
0.37
0.40
0.44
0.47
0.50
0.54
0.57
0.60
0.64
0.67
0.71
0.74
0.77
0.81
0.84
0.87
0.91
0.94
0.97
1.01
1.04
1.07
1.11
1.14
1.18
1.21
1.24
1.28
1.31
1.34
1.38
1.41
1.44
1.48
1.51
1.54
1.58
1.61
1.65
1.68
1.71
1.75
1.78
1.81
Partition Coefficient (Kow)
6.5
0.16
0.19
0.22
0.25
0.28
0.32
0.35
0.38
0.41
0.44
0.47
0.51
0.54
0.57
0.60
0.63
0.66
0.70
0.73
0.76
0.79
0.82
0.85
0.89
0.92
0.95
0.98
1.01
1.04
1.08
1.11
1.14
1.17
1.20
1.23
1.26
1.30
1.33
1.36
1.39
1.42
1.45
1.49
1.52
1.55
1.58
1.61
1.64
1.68
1.71
6.6
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.36
0.39
0.42
0.45
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.69
0.71
0.74
0.77
0.80
0.83
0.86
0.89
0.92
0.95
0.98
1.01
1.04
1.07
1.10
1.13
1.16
1.19
1.22
1.25
1.28
1.31
1.34
1.37
1.40
1.43
1.46
1.49
1.52
1.55
1.58
1.61
6.7
0.14
0.17
0.20
0.22
0.25
0.28
0.31
0.34
0.36
0.39
0.42
0.45
0.48
0.50
0.53
0.56
0.59
0.62
0.65
0.67
0.70
0.73
0.76
0.79
0.81
0.84
0.87
0.90
0.93
0.95
0.98
1.01
1.04
1.07
1.09
1.12
1.15
1.18
1.21
1.23
1.26
1.29
1.32
1.35
1.37
1.40
1.43
1.46
1.. 49
1.51
6.8
0.13
0.16
0.18
0.21
0.24
0.26
0.29
0.32
0.34
0.37
0.40
0.42
0.45
0.48
0.50
0.53
0.55
0.58
0.61
0.63
0.66
0.69
0.71
0.74
0.77
0.79
0.82
0.85
0.87
0.90
0.92
0.95
0.98
1.00
1.03
1.06
1.08
1.11
1.14
1.16
1.19
1.22
1.24
1.27
1.29
1.32
1.35
1.37
1.40
1.43
6.9
0.12
0.15
0.17
0.20
0.22
0.25
0.27
0.30
0.32
0.35
0.37
0.40
0.42
0.45
0.47
0.50
0.52
0.55
0.57
0.60
0.62
0.65
0.67
0.70
0.72
0.75
0.77
0.80
0.82
0.85
0.87
0.90
0.92
0.95
0.97
1.00
1.02
1.05
1.07
1.10
1.12
1.14
1.17
1.19
1.22
1.24
1.27
1.29
1.32
1.34
117
-------
Table 27. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
7
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
.0
12
14
16
19
21
23
26
28
30
33
35
38
40
42
45
47
49
52
54
56
59
61
63
66
68
70
73
75
77
80
82
84
87
89
91
94
96
98
01
03
05
08
10
13
15
17
20
22
24
27
7.1
0.11
0,13
0.15
0.18
0.20
0.22
0.24
0.26
0.29
0.31
0.33
0.35
0.38
0.40
0.42
0.44
0.46
0.49
0.51
0.53
0.55
0.57
0.60
0.62
0.64
0.66
0.68
0.71
0.73
0.75
0.77
0.79
0.82
0.84
0.86
0.88
0.91
0.93
0.95
0.97
0.99
1.02
1.04
1.06
1.08
1.10
1.13
1.15
1.17
1.19
7.2
0.10
0.12
0.15
0.17
0.19
0.21
0.23
0.25
0.27
0.29
0.31
0.33
0.35
0.37
0.40
0.42
0.44
0.46
0.48
0.50
0.52
0.54
0.56
0.58
0.60
0.62
0.64
0.67
0.69
0.71
0.73
0.75
0.77
0.79
0.81
0.83
0.85
0.87
0.89
0.92
0.94
0.96
0.98
1.00
1.02
1.04
1.06
1.08
1.10
1.12
7.3
0.10
0.12
0.14
0.16
0.18
0.20
0.22
0.24
0.25
0.27
0.29
0.31
0.33
0.35
0.37
0.39
0.41
0.43
0.45
0.47
0.49
0.51
0.53
0.55
0.57
0.59
0.61
0.63
0.65
0.67
0.69
0.71
0.72
0.74
0.76
0.78
0.80
0.82
0.84
0.86
0.88
0.90
0.92
0.94
0.96
0.98
1.00
1.02
1.04
1.06
7.4
0.09
0.11
0.13
0.15
0.17
0.18
0.20
0.22
0.24
0.26
0.28
0.30
0.31
0.33
0.35
0.37
0.39
0.41
0.42
0.44
0.46
0.48
0.50
0.52
0.54
0.55
0.57
0.59
0.61
0.63
0.65
0.66
0.68
0.70
0.72
0.74
0.76
0.77
0.79
0.81
0.83
0.85
0.87
0.89
0.90
0.92
0.94
0.96
0.98
1.00
Partition Coefficient (Kow)
7.5
0.09
0.10
0.12
0.14
0.16
0.17
0.19
0.21
0.23
0.24
0.26
0.28
0.30
0.31
0.33
0.35
0.36
0.38
0.40
0.42
0.43
0.45
0.47
0.49
0.50
0.52
0.54
0.56
0.57
0.59
0.61
0.63
0.64
0.66
0.68
0.70
0.71
0.73
0.75
0.76
0.78
0.80
0.82
0.83
0.85
0.87
0.89
0.90
0.92
0.94
7.6
0.08
0.10
0.11
0.13
0,15
0.16
0.18
0.20
0.21
0.23
0.25
0.26
0.28
0.29
0.31
0.33
0.34
0.36
0.38
0.39
0.41
0.43
0.44
0.46
0.47
0.49
0.51
0.52
0.54
0.56
0.57
0.59
0.61
0.62
0.64
0.65
0.67
0.69
0.70
0.72
0.74
0.75
0.77
0.79
0.80
0.82
0.83
0.85
0.87
0.88
7.7
0.08
0.09
0.11
0.12
0.14
0.15
0.17
0.19
0.20
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.37
0.39
0.40
0.42
0.43
0.45
0.46
0.48
0.49
0.51
0.52
0.54
0.56
0.57
0.59
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.71
0.72
0.74
0.76
0.77
0.79
0.80
0.82
0.83
7.8
0.07
0.09
0.10
0.12
0.13
0.15
0.16
0.17
0.19
0.20
0.22
0.23
0.25
0.26
0.28
0.29
0.30
0.32
0.33
0.35
0.36
0.38
0.39
0.41
0.42
0.44
0.45
0.46
0.48
0.49
0.51
0.52
0.54
0.55
0.57
0.58
0.60
0.61
0.62
0.64
0.65
0.67
0.68
0.70
0.71
0.73
0.74
0,76
0.77
0.78
7.9
0.07
0.08
0.10
0.11
0.12
0.14
0.15
0.16
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.27
0.29
0.30
0.31
0.33
0.34
0.36
0.37
0.38
0.40
0.41
0.42
0.44
0.45
0.47
0.48
0.49
0.51
0.52
0.53
0.55
0.56
0.57
0.59
0.60
0.62
0.63
0.64
0.66
0.67
0.68
0.70
0.71
0.72
0.74
118
-------
Table 28. List of Acrylates used by Nabholz and Platz to
develop the Protozoan (Paramecium) 48-H NEC SAR
for growth.
8-d NEC log
ACRYLATE (mg/L) Kow
Methyl acrylate 10. 0.747
n-butyl acrylate 3.5 2.334
2-ethylhexyl acrylate 2.3 4.320
119
-------
120
-------
METHACRYLATES
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Table 29 from the SAR of Nabholz and Platz (1987) .
To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Nabholz and
Platz is:
log LC50 = 0.552 - 0.715 log Kow
LC50 is in millimoles per liter; N=19; Coefficient of
Determination (R2)=0.774
APPLICATION:
This SAR may be used to estimate toxicity for methacrylates
with log Kow's less than 5.0. Allyl methacrylate is about 35X
more toxic than predicted by this SAR.
OTHER APPLICATIONS:
This SAR may be used for polyacrylates with log Kow's
less than 5.0 and molecular weights less than 1000.
LIMITATIONS:
This SAR applies to acrylates with log Kow values less than
5.0. For chemicals with higher log Kow values, a test duration
of greater than 96 hours may be required for proper expression of
toxicity. If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours. Under
these circumstances the appropriate SARs to use are the Fish 14-d
LC50 by Konemann, (page 23) and the daphnid 16-d LC50 or 16-d
EC50 of Hermans et al. (page 55 or 65).
REFERENCE:
Nabholz JV and RD Platz 1987. Environmental Effects of Acrylates
and Methacrylates. I. Category Program Support Document-Generic
SNUR and II. Generic Environmental Hazard Assessment (Addendum to
Standard Review of PMN 87-930/931). Washington, DC: Environmental
Effects Branch, Health and Environmental Review Division
(TS-796), Office of Toxic Substances, United States Environmental
Protection Agency, 20460-0001.
121
-------
Table 29. Methacrylates: Fish 96-h LC50 Values (mg/L) based on
a SAR developed by Nabholz and Platz (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
-1.0
925
1110
1294
1479
1664
1849
2034
2219
2404
2589
2774
2959
3144
3329
3514
3699
3883
4068
4253
4438
4623
4808
4993
5178
5363
5548
5733
5918
6103
6288
6472
6657
6842
7027
7212
7397
7582
7767
7952
8137
8322
8507
8692
8876
9061
9246
9431
9616
9801
9986
-0.9
784
941
1098
1255
1412
1569
1725
1882
2039
2196
2353
2510
2667
2823
2980
3137
3294
3451
3608
3765
3921
4078
4235
4392
4549
4706
4863
5019
5176
5333
5490
5647
5804
5961
6117
6274
6431
6588
6745
6902
7059
7215
7372
7529
7686
7843
8000
8156
8313
8470
-0.8
665
798
931
1064
1197
1330
1463
1597
1730
1863
1996
2129
2262
2395
2528
2661
2794
2927
3060
3193
3326
3459
3592
3725
3858
3991
4124
4257
4390
4524
4657
4790
4923
5056
5189
5322
5455
5588
5721
5854
5987
6120
6253
6386
6519
6652
6785
6918
7051
7184
-0.7
564
677
790
903
1016
1128
1241
1354
1467
1580
1693
1806
1918
2031
2144
2257
2370
2483
2596
2708
2821
2934
3047
3160
3273
3385
3498
3611
3724
3837
3950
4063
4175
4288
4401
4514
4627
4740
4853
4965
5078
5191
5304
5417
5530
5642
5755
5868
5981
6094
-0.6
479
574
670
766
861
957
1053
1149
1244
1340
1436
1532
1627
1723
1819
1914
2010
2106
2202
2297
2393
2489
2584
2680
2776
2872
2967
3063
3159
3254
3350
3446
3542
3637.
3733
3829
3924
4020
4116
4212
4307
4403
4499
4595
4690
4786
4882
4977
5073
5169
Partition Coefficient (Kow)
-0.5
406
487
568
650
731
812
893
974
1055
1137
1218
1299
1380
1461
1543
1624
1705
1786
1867
1949
2030
2111
2192
2273
2354
2436
2517
2598
2679
2760
2842
2923
3004
3085
3166
3248
3329
3410
3491
3572
3654
3735
3816
3897
3978
4059
4141
4222
4303
4384
-0.4
344
413
482
551
620
689
758
826
895
964
1033
1102
1171
1240
1308
1377
1446
1515
1584
1653
1722
1790
1859
1928
1997
2066
2135
2204
2273
2341
2410
2479
2548
2617
2686
2755
2823
2892
2961
3030
3099
3168
3237
3306
3374
3443
3512
3581
3650
3719
-0.3
292
350
409
467
526
584
643
701
759
818
876
935
993
1051
1110
1168
1227
1285
1343
1402
1460
1519
1577
1636
1694
1752
1811
1869
1928
1986
2044
2103
2161
2220
2278
2336
2395
2453
2512
2570
2629
2687
2745
2804
2862
2921
2979
3037
3096
3154
-0.2
248
297
347
396
446
495
545
595
644
694
743
793
842
892
941
991
1040
1090
1140
1189
1239
1288
1338
1387
1437
1486
1536
1585
1635
1685
1734
1784
1833
1883
1932
1982
2031
2081
2130
2180
2230
2279
2329
2378
2428
2477
2527
2576
2626
2675
-0.1
210
252
294
336
378
420
462
504
546
588
630
672
714
756
798
840
883
925
967
1009
1051
1093
1135
1177
1219
1261
1303
1345
1387
1429
1471
1513
1555
1597
1639
1681
1723
1765
1807
1849
1891
1933
1975
2017
2059
2101
2143
2185
2227
2269
122
-------
Table 29. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
178
214
250
285
321
356
392
428
463
499
535
570
606
642
677
713
749
784
820
855
891
927
962
998
1034
1069
1105
1141
1176
1212
1248
1283
1319
1355
1390
1426
1461
1497
1533
1568
1604
1640
1675
1711
1747
1782
1818
1854
1889
1925
0.1
151
181
212
242
272
302
333
363
393
423
454
484
514
544
574
605
635
665
695
726
756
786
816
847
877
907
937
967
998
1028
1058
1088
1119
1149
1179
1209
1240
1270
1300
1330
1361
1391
1421
1451
1481
1512
1542
1572
1602
1633
0.2
128
154
180
205
231
256
282
308
333
359
385
410
436
462
487
513
539
564
590
615
641
667
692
718
744
769
795
821
846
872
898
923
949
975
1000
1026
1051
1077
1103
1128
1154
1180
1205
1231
1257
1282
1308
1334
1359
1385
0.3
109
131
152
174
196
218
239
261
283
305
326
348
370
392
413
435
457
479
500
522
544
566
587
609
631
653
674
696
718
740
761
783
805
827
848
870
892
914
935
957
979
1001
1022
1044
1066
1088
1109
1131
1153
1175
0.4
92
111
129
148
166
185
203
221
240
258
277
295
314
332
351
369
387
406
424
443
461
480
498
517
535
554
572
590
609
627
646
664
683
701
720
738
756
775
793
812
830
849
867
886
904
923
941
959
978
996
Partition Coefficient (Kow)
0.5
78
94
110
125
141
156
172
188
203
219
235
250
266
282
297
313
329
344
360
376
391
407
423
438
454
469
485
501
516
532
548
563
579
595
610
626
642
657
673
689
704
720
736
751
767
782
798
814
829
845
0.6
66
80
93
106
119
133
146
159
173
186
199
212
226
239
252
265
279
292
305
319
332
345
358
372
385
398
411
425
438
451
465
478
491
504
518
531
544
558
571
584
597
611
624
637
650
664
677
690
704
717
0.7
56
68
79
90
101
113
124
135
146
158
169
180
191
203
214
225
236
248
259
270
281
293
304
315
327
338
349
360
372
383
394
405
417
428
439
450
462
473
484
495
507
518
529
540
552
563
574
585
597
608
0.8
48
57
67
76
86
95
105
115
124
134
143
153
162
172
181
191
201
210
220
229
239
248
258
267
277
286
296
306
315
325
334
344
353
363
372
382
392
401
411
420
430
439
449
458
468
477
487
497
506
516
0.9
41
49
57
65
73
81
89
97
105
113
122
130
138
146
154
162
170
178
186
194
203
211
219
227
235
243
251
259
267
275
284
292
300
308
316
324
332
340
348
356
365
373
381
389
397
405
413
421
429
437
123
-------
Table 29
MOie
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Continued.
Logarithm of Octanol/Water
1.0
34
41
48
55
62
69
76
82
89
96
103
110
117
124
131
137
144
151
158
165
172
179
186
192
199
206
213
220
227
234
240
247
254
261
268
275
282
289
295
302
309
316
323
330
337
344
350
357
364
371
1.1
29
35
41
47
52
58
64
70
76
82
87
93
99
105
111
117
122
128
134
140
146
152
157
163
169
175
181
186
192
198
204
210
216
221
227
233
239
245
251
256
262
268
274
280
286
291
297
303
309
315
1.2
25
30
35
40
44
49
54
59
64
69
74
79
84
89
94
99
104
109
114
119
124
129
133
138
143
148
153
158
163
168
173
178
183
188
193
198
203
208
213
217
222
227
232
237
242
247
252
257
262
267
1.3
21
25
29
34
38
42
46
50
55
59
63
67
71
75
80
84
88
92
96
101
105
109
113
117
122
126
130
134
138
143
147
151
155
159
164
168
172
176
180
184
189
193
197
201
205
210
214
218
222
226
1.4
18
21
25
28
32
36
39
43
46
50
53
57
60
64
68
71
75
78
82
85
89
92
96
100 '
103
107
110
114
117
121
124
128
132
135
139
142
146
149
153
156
160
164
167
171
174
178
181
185
188
192
Partition Coefficient (Kow)
1.5
15
18
21
24
27
30
33
36
39
42
45
48
51
54
57
60
63
66
69
72
75
78
81
84
87
90
94
97
100
103
106
109
112
115
118
121
124
127
130
133
136
139
142
145
148
151
154
157
160
163
1.6
13
15
18
20
23
26
28
31
33
36
38
41
43
46
49
51
54
56
59
61
64
67
69
72
74
77
79
82
84
87
90
92
95
97
100
102
105
107
110
113
115
118
120
123
125
128
130
133
136
138
1.7
11
13
15
17
20
22
24
26
28
30
33
35
37
39
41
43
46
48
50
52
54
56
59
61
63
65
67
69
72
74
76
78
80
82
85
87
89
91
93
95
98
100
102
104
106
109
111
113
115
117
1.8
9
11
13
15
17
18
20
22
24
26
28
29
31
33
35
37
39
40
42
44
46
48
50
52
53
55
57
59
61
63
64
66
68
70
72
74
75
77
79
81
83
85
87
88
90
92
94
96
98
99
1.9
8
9
11
12
14
16
17
19
20
22
23
25
27
28
30
31
33
34
36
37
39
41
42
44
45
47
48
50
52
53
55
56
58
59
61
62
64
66
67
69
70
72
73
75
77
78
80
81
83
84
124
-------
Table 29. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
6.6
7.9
9.3
10.6
11.9
13.2
14.6
15.9
17.2
18.5
19.9
21.2
22.5
23.8
25.2
26.5
27.8
29.1
30.5
31.8
33.1
34.4
35.8
37.1
38.4
39.7
41.1
42.4
43.7
45.0
46.4
47.7
49.0
50.3
51.6
53.0
54.3
55.6
56.9
58.3
59.6
60.9
62.2
63.6
64.9
66.2
67.5
68.9
70.2
71.5
2.1
5.6
6.7
7.9
9.0
10.1
11.2
12.4
13.5
14.6
15.7
16.8
18.0
19.1
20.2
21.3
22.5
23.6
24.7
25.8
27.0
28.1
29.2
30.3
31.5
32.6
33.7
34.8
35.9
37.1
38.2
39.3
40.4
41.6
42.7
43.8
44.9
46.1
47.2
48.3
49.4
50.5
51.7
52.8
53.9
55.0
56.2
57.3
58.4
59.5
60.7
2.2
4.8
5.7
6.7
7.6
8.6
9.5
10.5
11.4
12.4
13.3
14.3
15.2
16.2
17.2
18.1
19.1
20.0
21.0
21.9
22.9
23.8
24.8
25.7
26.7
27.6
28.6
29.5
30.5
31.4
32.4
33.3
34.3
35.3
36.2
37.2
38.1
39.1
40.0
41.0
41.9
42.9
43.8
44.8
45.7
46.7
47.6
48.6
49.5
50.5
51.5
2.3
4.0
4.8
5.7
6.5
7.3
8.1
8.9
9.7
10.5
11.3
12.1
12.9
13.7
14.5
15.4
16.2
17.0
17.8
18.6
19.4
20.2
21.0
21.8
22.6
23.4
24.2
25.1
25.9
26.7
27.5
28.3
29.1
29.9
30.7
31.5
32.3
33.1
33.9
34.8
35.6
36.4
37.2
38.0
38.8
39.6
40.4
41.2
42.0
42.8
43.6
2.4
3.4
4.1
4.8
5.5
6.2
6.9
7.5
8.2
8.9
9.6
10.3
11.0
11.7
12.3
13.0
13.7
14.4
15.1
15.8
16.5
17.1
17.8
18.5
19.2
19.9
20.6
21.3
21.9
22.6
23.3
24.0
24.7
25.4
26.0
26.7
27.4
28.1
28.8
29.5
30.2
30.8
31.5
32.2
32.9
33.6
34.3
35.0
35.6
36.3
37.0
Partition Coefficient (Kow)
2.5
2.9
3.5
4.1
4.7
5.2
5.8
6.4
7.0
7.6
8.1
8.7
9.3
9.9
10.5
11.0
11.6
12.2
12.8
13.4
14.0
14.5
15.1
15.7
16.3
16.9
17.4
18.0
18.6
19.2
19.8
20.4
20.9
21.5
22.1
22.7
23.3
23.8
24.4
25.0
25.6
26.2
26.7
27.3
27.9
28.5
29.1
29.7
30.2
30.8
31.4
2.6
2.5
3.0
3.5
3.9
4.4
4.9
5.4
5.9
6.4
6.9
7.4
7.9
8.4
8.9
9.4
9.9
10.4
10.8
11.3
11.8
12.3
12.8
13.3
13.8
14.3
14.8
15.3
15.8
16.3
16.8
17.3
17.8
18.2
18.7
19.2
19.7
20.2
20.7
21.2
21.7
22.2
22.7
23.2
23.7
24.2
24.7
25.2
25.6
26.1
26.6
2.7
2.1
2.5
2.9
3.3
3.8
4.2
4.6
5.0
5.4
5.9
6.3
6.7
7.1
7.5
7.9
8.4
8.8
9.2
9.6
10.0
10.5
10.9
11.3
11.7
12.1
12.5
13.0
13.4
13.8
14.2
14.6
15.1
15.5
15.9
16.3
16.7
17.2
17.6
18.0
18.4
18.8
19.2
19.7
20.1
20.5
20.9
21.3
21.8
22.2
22.6
2
1
2
2
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
16
16
16
17
17
17
18
18
18
19
.8
.8
.1
.5
.8
.2
.5
.9
.3
.6
.0
.3
.7
.0
.4
.7
.1
.5
.8
.2
.5
.9
.2
.6
.9
.3
.6
.0
.4
.7
.1
.4
.8
.1
.5
.8
.2
.5
.9
.3
.6
.0
.3
.7
.0
.4
.7
.1
.5
.8
.2
2.9
1.5
1.8
2.1
2.4
2.7
3.0
3.3
3.6
3.9
4.2
4.5
4.8
5.1
5.4
5.7
6.0
6.3
6.6
6.9
7.2
7.5
7.8
8.1
8.4
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.7
15.0
15.3
15.6
16.0
16.3
125
-------
Table 29. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
"400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
1.3
1.5
1.8
2.0
2.3
2.6
2.8
3.1
3.3
3.6
3.8
4.1
4.3
4.6
4.9
5.1
5.4
5.6
5.9
6.1
6.4
6.6
6.9
7.1
7.4
7.7
7.9
8.2
8.4
8.7
8.9
9.2
9.4
9.7
10.0
10.2
10.5
10.7
11.0
11.2
11.5
11.7
12.0
12.3
12.5
12.8
13.0
13.3
13.5
13.8
3.1
1.1
1.3
1.5
1.7
1.9
2.2
2.4
2.6
2.8
3.0
3.2
3.5
3.7
3.9
4.1
4.3
4.5
4.8
5.0
5.2
5.4
5.6
5.8
6.1
6.3
6.5
6.7
6.9
7.1
7.4
7.6
7.8
8.0
8.2
8.4
8.7
8.9
9.1
9.3
9.5
9.7
10.0
10.2
10.4
10.6
10.8
11.0
11.3
11.5
11.7
3.2
0.9
1.1
1.3
1.5
1.7
1.8
2.0
2.2
2.4
2.6
2.8
2.9
3.1
3.3
3.5
3.7
3.9
4.0
4.2
4.4
4.6
4.8
5.0
5.1
5.3
5.5
5.7
5.9
6.1
6.2
6.4
6.6
6.8
7.0
7.2
7.3
7.5
7.7
7.9
8.1
8.3
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.7
9.9
3.3
0.8
0.9
1.1
1.2
1.4
1.6
1.7
1.9
2.0
2.2
2.3
2.5
2.6
2.8
3.0
3.1
3.3
3.4
3.6
3.7
3.9
4.1
4.2
4.4
4.5
4.7
4.8
5.0
5.1
5.3
5.5
5.6
5.8
5.9
6.1
6.2
6.4
6.5
6.7
6.9
7.0
7.2
7.3
7.5
7.6
7.8
7.9
8.1
8.3
8.4
3.4
0.7
0.8
0.9
1.1
1.2
1.3
1.5
1.6
1.7
1.8
2.0
2.1
2.2
2.4
2.5
2.6
2.8
2.9
3.0
3.2
3.3
3.4
3.6
3.7
3.8
4.0
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.0
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.1
6.2
6.3
6.5
6.6
6.7
6.9
7.0
7.1
Partition Coefficient (Kow)
3.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.2
5.3
5.4
5.5
5.6
5.7
5.8
5.9
6.1
3.6
0.5
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.8
4.9
5.0
5.1
3.7
0.4
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.3
2.4
2.5
2.6
2.7
2.7
2.8
2.9
3.0
3.1
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.9
4.0
4.0
4.1
4.2
4.3
4.4
3.8
0.3
0.4
0.5
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.1
3.1
3.2
3.3
3.4
3.4
3.5
3.6
3.6
3.7
3.9
0.3
0.3
0.4
0,5
0.5
0.6
0.6
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.3
1.4
1.5
1.5
1.6
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.1
126
-------
Table 29. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.25
0.30
0.34
0.39
0.44
0.49
0.54
0.59
0.64
0.69
0.74
0.79
0.84
0.89
0.93
0.98
1.03
1.08
1.13
1.18
1.23
1.28
1..33
1.38
1.43
1.48
1.53
1.57
1.62
1.67
1.72
1.77
1.82
1.87
1.92
1.97
2.02
2.07
2.12
2.16
2.21
2.26
2 . 31
2.36
2.41
2.46
2.51
2.56
2.61
2.66
4.1
0.21
0.25
0.29
0.33
0.38
0.42
0.46
0.50
0.54
0.58
0.63
0.67
0.71
0.75
0.79
0.83
0.88
0.92
0,96
1.00
1.04
1.09
1.13
1.17
1.21
1.25
1.29
1.34
1.38
1.42
1.46
1.50
1.54
1.59
1.63
1.67
1.71
1.75
1.79
1.84
1.88
1.92
1.96
2.00
2.05
2.09
2.13
2.17
2.21
2.25
4.2
0.18
0.21
0.25
0.28
0.32
0.35
0.39
0.42
0.46
0.50
0.53
0.57
0.60
0.64
0.67
0.71
0.74
0.78
0.81
0.85
0.88
0.92
0.96
0.99
1.03
1.06
1.10
1.13
1.17
1.20
1.24
1.27
1.31
1.35
1.38
1.42
1.45
1.49
1.52
1.56
1.59
1.63
1.66
1.70
1.73
1.77
1.81
1.84
1.88
1.91
4.3
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.36
0.39
0.42
0.45
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.69
0.72
0.75
0.78
0.81
0.84
0.87
0.90
0.93
0.96
0.99
1.02
1.05
1.08
1.11
1.14
1.17
1.20
1.23
1.26
1.29
1.32
1.35
1.38
1.41
1.44
1.47
1.50
1.53
1.56
1.59
1.62
4.4
0.13
0.15
0.18
0.20
0.23
0.25
0.28
0.31
0.33
0.36
0.38
0.41
0.43
0.46
0.48
0.51
0.53
0.56
0.59
0.61
0.64
0.66
0.69
0.71
0.74
0.76
0.79
0.81
0.84
0.87
0.89
0.92
0.94
0.97
0.99
1.02
1.04
1.07
1.10
1.12
1.15
1.17
1.20
1.22
1.25
1.27
1.30
1.32
1.35
1.38
Partition Coe^fic
4.5
0.11
0.13
0.15
0.17
0.19
0.22
0.24
0.26
0.28
0.30
0.32
0.35
0.37
0.39
0.41
0.43
0.45
0.48
0.50
0.52
0.54
0.56
0.58
0.60
0.63
0.65
0.67
0.69
0.71
0.73
0.76
0.78
0.80
0.82
0.84
0.86
0.89
0.91
0.93
0.95
0.97
0.99
1.02
1.04
1.06
1.08
1.10
1.12
1.14
1.17
4.6
0.09
0.11
0.13
0.15
0.16
0.18
0.20
0.22
0.24
0.26
0.27
0.29
0.31
0.33
0.35
0.37
0.38
0.40
0.42
0.44
0.46
0.48
0.49
0.51
0.53
0.55
0.57
0.59
0.60
0.62
0.64
0.66
0.68
0.70
0.71
0.73
0.75
0.77
0.79
0.81
0.82
0.84
0.86
0.88
0.90
0.92
0.93
0.95
0.97
0.99
4.7
0.08
0.09
0.11
0.12
0.14
0.16
0.17
0.19
0.20
0.22
0.23
0.25
0.26
0.28
0.30
0.31
0.33
0.34
0.36
0.37
0.39
0.40
0.42
0.44
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.58
0.59
0.61
0.62
0.64
0.65
0.67
0.68
0.70
0.71
0.73
0.75
0.76
0.78
0.79
0.81
0.82
0.84
ient (Kow)
4.8
0.07
0.08
0.09
0.11
0.12
0.13
0.15
0.16
0.17
0.18
0.20
0.21
0.22
0.24
0.25
0.26
0.28
0.29
0.30
0.32
0.33
0.34
0.36
0.37
0.38
0.40
0.41
0.42
0.44
0.45
0.46
0.47
0.49
0.50
0.51
0.53
0.54
0.55
0.57
0.58
0.59
0.61
0.62
0.63
0.65
0.66
0.67
0.69
0.70
0.71
4.9
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.53
0.54
0.55
0.56
0.57
0.58
0.59
0.60
127
-------
Table 30. List of Methacrylates used by Nabholz and Platz to
develop the Fish 96-h LC50 SAR for mortality.
METHACRYLATE
2-hydroxyethyl methacrylate
Methylmethacrylate
Tetrahydrofurfuryl
2-ethoxyethyl methacrylate
3- (trimethoxysilyl) propyl
8(e)-556 *
8(e)-556 *
Isopropyl methacrylate
Benzyl methacrylate
Allyl methacrylate
96-h LC50
(mg/L)
227.
151.
34.7
27.7
175.
34.
32.
38.0
4.67
0.99
log
KOW
0.251
1.056
1.297
1.402
1.464
1.774
1.774
1.894
2.824
1.570
* Chemical structure is TSCA confidential business information
(CBI).
128
-------
ALDEHYDES
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY: Table 31 presents the fish 96-h LC50 values
in mg/L. The values were derived from the SAR developed by
Clements and Nabholz (1988) and based upon toxicity data reported
by Brooke, et al. (1984), Geiger et al. (1985, 1986). To find
the estimated toxicity of a compound, locate the appropriate log
Kow value and then read down the column to the appropriate
molecular weight. The SAR used to estimate toxicity is:
log LC50 = -0.4487 log Kow -3.314
LC50 is in moles per liter; N=54; Coefficient of
Determination
(R2)=0.527
APPLICATION:
Table 31 can be used to estimate toxicity for Aldehydes with
log Kow's up to 5.0. Acrolein is about 1400 times more toxic
than predicted by this SAR using Kow alone.
OTHER APPLICATIONS: None at present
LIMITATIONS:
The SAR applies to aldehydes with log Kow values up to and
including 5.0. For chemicals with higher log Ko values, a test
duration of greater than 96 hours may be required for proper
expression of toxicity. If the toxicity value obtained by the use
of this SAR exceeds the water solubility of the compound
(measured or estimated), mortalities of 50% would not be expected
in a saturated solution during an exposure period of 96 hours.
Under these circumstances the appropriate SARs to use are the
Fish 14-day LC50 by Konemann, (page 23) and the daphnid 16-d LC50
or 16-d EC50 of Hermans et al.(page 55 or 65).
REFERENCES:
Brooke LT, DJ Call, DL Geiger and CE Northcott. 1984. Acute
toxicity of organic chemicals to fathead minnows (Pimephales
promelas). Volume I Center for Lake Superior Environmental
Studies, University of Wisconsin-Superior, Superior, Wisconsin.
Geiger DL, CE Northcott, DJ Call and LT Brooke. 1985. Acute
toxicity of organic chemicals to fathead minnows (Pimephales
promelas). Volume II. Center for Lake Superior Environmental
Studies, University of Wisconsin-Superior, Superior, Wisconsin.
129
-------
REFERENCES Continued.
Geiger DL, SH Poirier, LT Brooke and DJ Call. 1986. Acute
toxicity of organic chemicals to fathead minnow (Pimephales
promelas). Volume III. Center for Lake Superior Environmental
Studies, University of Wisconsin-Superior, Superior, Wisconsin.
Clements RG and JV Nabholz. 1988. A SAR for estimating the
toxicity of Aldehydes to fathead minnows. Washington, DC:
Environmental Effects Branch, Health and Environmental Review
Division (TS-796) , Office of Toxic Substances, United States
Environmental Protection Agency, 20460-0001.
130
-------
Table 31. Aldehydes: Fish 96-h LC50 values (mg/L); based on a
SAR developed by Clements and Nabholz (1988).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
-1
68
81
95
109
122
136
150
163
177
190
204
218
231
245
259
272
286
300
313
327
340
354
368
381
395
409
422
436
450
463
477
490
°504
518
531
545
559
572
586
600
613
627
640
654
668
681
695
709
722
736
.0
.2
.8
.5
.1
.7
.4
.0
.6
.3
.9
.5
.2
.8
.5
.1
.7
.4
.0
.6
.3
.9
.5
.2
.8
.5
.1
.7
.4
.0
.6
.3
.9
.5
.2
.8
.5
.1
.7
.4
.0
.6
.3
.9
.5
.2
.8
.5
.1
.7
.4
-0.9
61.5
73.8
86.1
98.4
110.7
123.0
135.3
147.6
159.9
172.2
184.5
196.8
209.1
221.4
233.7
246.0
258.3
270.6
282.9
295.1
307.4
319.7
332.0
344.3
356.6
368.9
381.2
393.5
405.8
418.1
430.4
442.7
455.0
467.3
479.6
491.9
504.2
516.5
528.8
541.1
553.4
565.7
578.0
590.3
602.6
614.9
627.2
639.5
651.8
664.1
-0.8
55.5
66.5
77.6
88.7
99.8
110.9
122.0
133.1
144.2
155.3
166.4
177.5
188.5
199.6
210.7
221.8
232.9
244.0
255.1
266.2
277.3
288.4
299.4
310.5
321.6
332.7
343.8
354.9
366.0
377.1
388.2
399.3
410.4
421.4
432.5
443.6
454.7
465.8
476.9
488.0
499.1
510.2
521.3
532.4
543.4
554.5
565.6
576.7
587.8
598.9
-0.7
50.0
60.0
70.0
80.0
90.0
100.0
110.0
120.0
130.0
140.0
150.0
160.0
170.0
180.0
190.0
200.0
210.0
220.0
230.0
240.0
250.1
260.1
270.1
280.1
290.1
300.1
310.1
320.1
330.1
340.1
350.1
360.1
370.1
380.1
390.1
400.1
410.1
420.1
430.1
440.1
450.1
460.1
470.1
480.1
490.1
500.1
510.1
520.1
530.1
540.1
-0.6
45.1
54.1
63.1
72.2
81.2
90.2
99.2
108.2
117.3
126.3
135.3
144.3
153.3
162.4
171.4
180.4
189.4
198.4
207.5
216.5
225.5
234.5
243.5
252.6
261.6
270.6
279.6
288.6
297.7
306.7
315.7
324.7
333.8
342.8
351.8
360.8
369.8
378.9
387.9
396.9
405.9
414.9
424.0
433.0
442.0
451.0
460.0
469.1
478.1
487.1
-0.5
40.7
48.8
56.9
65.1
73.2
81.3
89.5
97.6
105.8
113.9
122.0
130.2
138.3
146.4
154.6
162.7
170.8
179.0
187.1
195.2
203.4
211.5
219.6
227.8
235.9
244.0
252.2
260.3
268.5
276.6
284.7
292.9
301.0
309.1
317.3
325.4
333.5
341.7
349.8
357.9
366.1
374.2
382.3
390.5
398.6
406.7
414.9
423.0
431.1
439.3
-0.4
36.7
44.0
51.4
58.7
66.0
73.4
80.7
88.0
95.4
102.7
110.0
117.4
124.7
132.1
139.4
146.7
154.1
161.4
168.7
176.1
183.4
190.7
198.1
205.4
212.8
220.1
227.4
234.8
242.1
249.4
256.8
264.1
271.4
278.8
286.1
293.5
300.8
308.1
315.5
322.8
330.1
337.5
344.8
352.1
359.5
366.8
374.2
381.5
388.8
396.2
-0.3
33.1
39.7
46.3
52.9
59.5
66.2
72.8
79.4
86.0
92.6
99.2
105.9
112.5
119.1
125.7
132.3
138.9
145.6
152.2
158.8
165.4
172.0
178.6
185.3
191.9
198.5
205.1
211.7
218.3
225.0
231.6
238.2
244.8
251.4
258.0
264.6
271.3
277.9
284.5
291.1
297.7
304.3
311.0
317.6
324.2
330.8
337.4
344.0
350.7
357.3
-0.2
29.8
35.8
41.8
47.7
53.7
59.7
65.6
71.6
77.6
83.5
89.5
95.5
101.4
107.4
113.4
119.3
125.3
131.3
137.2
143.2
149.2
155.1
161.1
167.1
173.0
179.0
185.0
190.9
196.9
202.9
208.8
214.8
220.8
226.7
232.7
238.7
244.6
250.6
256.6
262.5
268.5
274.5
280.4
286.4
292.4
298.3
304.3
310.3
316.2
322.2
-0.1
26.9
32.3
37.7
43.0
48.4
53.8
59.2
64.6
70.0
75.3
80.7
86.1
91.5
96.9
102.2
107.6
113.0
118.4
123.8
129.1
134.5
139.9
145.3
150.7
156.1
161.4
166.8
172.2
177.6
183.0
188.3
193.7
199.1
204.5
209.9
215.2
220.6
226.0
231.4
236.8
242.1
247.5
252.9
258.3
263.7
269.1
274.4
279.8
285.2
290.6
131
-------
Table 31. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
0
24
29
34
38
43
48
53
58
63
67
72
77
82
87
92
97
101
106
111
116
121
126
131
135
140
145
150
155
160
165
169
174
179
184
189
194
199
203
208
213
218
223
228
232
237
242
247
252
257
262
.0
.3
.1
.0
.8
.7
.5
.4
.2
.1
.9
.8
.6
.5
.4
.2
.1
.9
.8
.6
.5
.3
.2
.0
.9
.7
.6
.4
.3
.1
.0
.9
.7
.6
.4
.3
.1
.0
.8
.7
.5
.4
.2
ol
.9
.8
.6
.5
.4
.2
.1
0.1
21.9
26.3
30.6
35,0
39.4
43.8
48.1
52.5
56.9
61.3
65.6
70.0
74.4
78.8
83.2
87.5
91.9
96.3
100.7
105.0
109.4
113.8
118.2
122.5
126.9
131.3
135.7
140.0
144.4
148.8
153.2
157.6
161.9
166.3
170.7
175.1
179.4
183.8
188.2
192.6
196.9
201.3
205.7
210.1
214.5
218.8
223.2
227.6
232.0
236.3
0.2
19.7
23.7
27.6
31.6
35.5
39.5
43.4
47.4
51.3
55.3
59.2
63.2
67.1
71.0
75.0
78.9
82.9
86.8
90.8
94.7
98.7
102.6
106.6
110.5
114.5
118.4
122.4
126.3
130.2
134.2
138.1
142.1
146.0
150.0
153.9
157.9
161.8
165.8
169.7
173.7
177.6
181.6
185.5
189.5
193.4
197.3
201.3
205.2
209.2
213.1
0.3
17.8
21o4
24.9
28.5
32.0
35.6
39.2
42.7
46.3
49.8
53.4
57.0
60.5
64.1
67.6
71.2
74.7
78c3
81.9
85.4
89.0
92.5
96.1
99.7
103.2
106.8
110.3
113.9
117.5
121.0
124.6
128.1
131.7
135.3
138.8
142.4
145.9
149.5
153.1
156.6
160.2
163.7
167.3
170.9
174.4
178.0
181.5
185.1
188.7
192.2
0.4
16.1
19.3
22.5
25.7
28.9
32.1
35.3
38.5
41.7
44.9
48.2
51.4
54.6
57.8
61.0
64.2
67.4
70.6
73.8
77.0
80.3
83.5
86.7
89.9
93.1
96.3
99.5
102.7
105.9
109.1
112.4
115.6
118.8
122.0
125.2
128.4
131.6
134.8
138.0
141.2
144.5
147.7
150.9
154.1
157.3
160.5
163.7
166.9
170.1
173.3
0.5
14.5
17.4
20.3
23.2
26.1
29.0
31.8
34.7
37.6
40.5
43.4
46.3
49.2
52.1
55.0
57.9
60.8
63,7
66.6
69.5
72.4
75.3
78.2
81.1
84.0
86.9
89.7
92.6
95.5
98.4
101.3
104.2
107.1
110.0
112.9
115.8
118.7
121.6
124.5
127.4
130.3
133.2
136.1
139.0
141.9
144.8
147.6
150.5
153.4
156.3
0.6
13.1
15.7
18.3
20.9
23.5
26.1
28.7
31.3
33.9
36.6
39.2
41.8
44.4
47.0
49.6
52.2
54.8
57.4
60.0
62.7
65.3
67.9
70.5
73.1
75.7
78.3
80.9
83.5
86.2
88.8
91.4
94.0
96.6
99.2
101.8
104.4
107.0
109.7
112.3
114.9
117.5
120.1
122.7
125.3
127.9
130.5
133.2
135.8
138.4
141.0
0.7
11.8
14.1
16.5
18.8
21.2
23.5
25.9
28.3
30.6
33.0
35.3
37.7
40.0
42.4
44.7
47.1
49.4
51.8
54.2
56.5
58.9
61*. 2
63.6
65.9
68.3
70.6
73.0
75.3
77.7
80.1
82.4
84.8
87.1
89.5
91.8
94.2
96.5
98.9
101.2
103.6
106.0
108.3
110.7
113.0
115.4
117.7
120.1
122.4
124.8
127.1
0.8
10.6
12.7
14c9
17.0
19.1
21.2
23.4
25.5
27.6
29.7
31.9
34.0
36.1
38.2
40.3
42.5
44.6
46.7
48.8
51.0
53". 1
55.2
57.3
59.5
61.6
63.7
65.8
68.0
70.1
72.2
74.3
76.4
78.6
80.7
82.8
84.9
87.1
89.2
91.3
93.4
95.6
97.7
99.8
101.9
104.0
106.2
108.3
110.4
112.5
114.7
0.9
9.6
11.5
13.4
15.3
17.2
19.2
21.1
23.0
24.9
26.8
28.7
30.6
32.6
34.5
36.4
38.3
40.2
42.1
44.0
46.0
47.9
49.8
51.7
53.6
55.5
57.5
59.4
61.3
63.2
65.1
67.0
68.9
70.9
72.8
74.7
76.6
78.5
80.4
82.3
84.3
86.2
88.1
90.0
91.9
93.8
95.8
97.7
99.6
101.5
103.4
132
-------
Table 31. Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9
50§76477797.026.335.715.154.654.193.783.41
60 10.36 9.35 8.43 7.60 6.85 6.18 5.57 5.03 4.53 4.09
70 12.09 10.90 9.83 8.87 8.00 7.21 6.50 5.87 5.29 4.77
80 13.82 12.46 11.24 10.13 9.14 8.24 7.43 6.70 6.05 5.45
90 15.54 14.02 12.64 11.40 10.28 9.27 8.36 7.54 6.80 6.13
100 17.27 15.58 14.05 12.67 11.42 10.30 9.29 8.38 7.56 6.82
110 19.00 17.13 15.45 13.93 12.57 11.33 10.22 9.22 8.31 7.50
120 20.72 18.69 16.86 15.20 13.71 12.36 11.15 10.06 9.07 8.18
130 22.45 20.25 18.26 16.47 14.85 13.39 12.08 10.89 9.82 8.86
140 24.18 21.81 19.66 17.73 15.99 14.42 13.01 11.73 10.58 9.54
150 25.91 23.36 21.07 19.00 17.14 15.45 13.94 12.57 11.34 10.22
160 27.63 24.92 22.47 20.27 18.28 16.48 14.87 13.41 12.09 10.90
170 29.36 26.48 23.88 21.53 19.42 17.51 15.80 14.24 12.85 11.59
180 31.09 28.04 25.28 22.80 20.56 18.54 16.72 15.08 13.60 12.27
190 32.81 29.59 26.69 24.07 21.71 19.58 17.65 15.92 14.36 12.95
200 34.54 31.15 28.09 25.33 22.85 20.61 18.58 16.76 15.11 13.63
210 36.27 32.71 29.50 26.60 23.99 21.64 19.51 17.60 15.87 14.31
220 37.99 34.27 30.90 27.87 25.13 22.67 20.44 18.43 16.63 14.99
230 39.72 35.82 32.31 29.14 26.28 23.70 21.37 19.27 17.38 15.67
240 41.45 37.38 33.71 30.40 27.42 24.73 22.30 20.11 18.14 16.36
250 43.18 38.94 35.12 31.67 28.56 25.76 23.23 20.95 18.89 17.04
260 44.90 40.50 36.52 32.94 29.70 26.79 24.16 21.79 19.65 17.72
270 46.63 42.05 37.92 34.20 30.84 27.82 25rOS 22.62 20.40 18.40
280 48.36 43.61 39.33 35.47 31.99 28.85 26.02 23.46 21.16 19.08
290 50.08 45.17 40.73 36.74 33.13 29.88 26.94 24.30 21.91 19.76
300 51.81 46.73 42.14 38.00 34.27 30.91 27.87 25.14 22.67 20.45
310 53.54 48.28 43.54 39.27 35.41 31.94 28.80 25.98 23.43 21.13
320 55.27 49.84 44.95 40.54 36.56 32.97 29.73 26.81 24.18 21.81
330 56.99 51.40 46.35 41.80 37.70 34.00 30.66 27.65 24.94 22.49
340 58.72 52.96 47.76 43.07 38.84 35.03 31.59 28.49 25.69 23.17
350 60.45 54.51 49.16 44.34 39.98 36.06 32.52 29.33 26.45 23.85
360 62.17 56.07 50.57 45.60 41.13 37.09 33.45 30.17 27.20 24.53
370 63.90 57.63 51.97 46.87 42.27 38.12 34.38 31.00 27.96 25.22
380 65.63 59.19 53.38 48.14 43.41 39.15 35.31 31.84 28.72 25.90
390 67.35 60.74 54.78 49.40 44.55 40.18 36.24 32.68 29.47 26.58
400 69.08 62.30 56.18 50.67 45.70 41.21 37.17 33.52 30.23 27.26
410 70.81 63.86 57.59 51.94 46.84 42.24 38.09 34.36 30.98 27.94
420 72.54 65.42 58.99 53.20 47.98 43.27 39.02 35.19 31.74 28.62
430 74.26 66.97 60.40 54.47 49.12 44.30 39.95 36.03 32.49 29.30
440 75.99 68.53 61.80 55.74 50.27 45.33 40.88 36.87 33.25 29.99
450 77.72 70.09 63.21 57.00 51.41 46.36 41.81 37.71 34.01 30.67
460 79.44 71.65 64.61 58.27 52.55 47.39 42.74 38.54 34.76 31.35
470 81.17 73.20 66.02 59.54 53.69 48.42 43.67 39.38 35.52 32.03
480 82.90 74.76 67.42 60.80 54.84 49.45 44.60 40.22 36.27 32.71
490 84.62 76.32 68.83 62.07 55.98 50.48 45.53 41.06 37.03 33.39
500 86.35 77.88 70.23 63.34 57.12 51.51 46.46 41.90 37.78 34.08
510 88.08 79.43 71.64 64.60 58.26 52.54 47.39 42.73 38.54 34.76
520 89.81 80.99 73.04 65.87 59.41 53.57 48.32 43.57 39.30 35.44
530 91.53 82.55 74.45 67.14 60.55 54.60 49.24 44.41 40.05 36.12
540 93.26 84.11 75.85 68.40 61.69 55.63 50.17 45.25 40.81 36.80
133
-------
Table 31. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2
3.
3.
4,
4.
5.
6.
6.
7.
7.
8.
9.
9.
10.
11.
11.
12.
12.
13.
14.
14.
15.
15.
16.
17.
17.
18.
19.
19.
20.
20.
21.
22.
22.
23.
23.
24.
25.
25.
26.
27.
27.
28.
28.
29.
30.
30.
31.
31.
32.
33.
.0
07
69
30
92
53
15
76
38
99
60
22
83
45
06
68
29
91
52
14
75
37
98
59
21
82
44
05
67
28
90
51
13
74
36
97
58
20
81
43
04
66
27
89
50
12
73
35
96
57
19
2.1
2.77
3.33
3.88
4, 43
4.99
5.54
6.10
6.65
7.21
7.76
8.31
8.87
9.42
9.98
10.53
11.09
11.64
12.19
12.75
13.30
13.86
14.41
14.97
15.52
16.07
16.63
17.18
17.74
18.29
18.85
19.40
19.95
20.51
21.06
21.62
22.17
22.73
23.28
23.83
24.39
24.94
25.50
26.05
26.61
27.16
27.71
28.27
28.82
29.38
29.93
2.2
2.50
3.00
3.50
4.00
4,50
5.00
5.50
6.00
6.50
7.00
7.50
8.00
8.50
9.00
9.50
10.00
10.50
11.00
11.50
12.00
12.50
13.00
13.50
14.00
14.50
15.00
15.50
16.00
16.50
17.00
17.50
18.00
18.50
19.00
19.50
19.99
20.49
20.99
21.49
21.99
22.49
22.99
23.49
23.99
24.49
24.99
25.49
25.99
26.49
26.99
2.3
2.25
2.70
3.16
3.61
4.06
4.51
4.96
5.41
5.86
6.31
6.76
7.21
7.66
8.11
8.57
9.02
9.47
9.92
10.37
10.82
11.27
11.72
12.17
12.62
13.07
13.52
13.98
14.43
14.88
15.33
15.78
16.23
16.68
17.13
17.58
18.03
18.48
18.93
19.38
19.84
20.29
20.74
21.19
21.64
22.09
22.54
22.99
23.44
23.89
24.34
2.4
2.03
2.44
2.85
3.25
3.66
4.07
4.47
4.88
5.29
5.69
6.10
6.50
6.91
7.32
7.72
8.13
8.54
8.94
9.35
9.76
10.16
10.57
10.98.
11.38
11.79
12.20
12.60
13.01
13.42
13.82
14.23
14.64
15.04
15.45
15.86
16.26
16.67
17.08
17.48
17.89
18.30
18.70
19.11
19.51
19.92
20.33
20.73
21.14
21.55
21.95
Partition Coefficient (Kow)
2.5
1.83
2.20
2.57
2.93
3.30
3.67
4.03
4.40
4.77
5.13
5.50
5.87
6.23
6.60
6.97
7.33
7.70
8.07
8.43
8.80
9.17
9.53
9.90
10.27
10.63
11.00
11.37
11.73
12.10
12.47
12.83
13.20
13.57
13.93
14.30
14.67
15.03
15.40
15.77
16.13
16.50
16.87
17.23
17.60
17.97
18.33
18.70
19.07
19.43
19.80
2.6
1.65
1.98
2.31
2.65
2.98
3.31
3.64
3.97
4.30
4.63
4.96
5.29
5.62
5.95
6.28
6.61
6.94
7.27
7.61
7.94
8.27
8.60
8.93
9.26
9.59
9.92
10.25
10.58
10.91
11.24
11.57
11.90
12.23
12.57
12.90
13.23
13.56
13.89
14.22
14.55
14.88
15.21
15.54
15.87
16.20
16.53
16.86
17.19
17.52
17.86
2.7
1.49
1.79
2.09
2.39
2.68
2.98
3.28
3.58
3.88
4.17
4.47
4.77
5.07
5.37
5.67
5.96
6.26
6.56
6.86
7.16
7.46
7.75
8.05
8.35
8.65
8.95
9.24
9.54
9.84
10.14
10.44
10.74
11.03
11.33
11.63
11.93
12.23
12.52
12.82
13.12
13.42
13.72
14.02
14.31
14.61
14.91
15.21
15.51
15.80
16.10
2.8
1.34
1.61
1.88
2.15
2.42
2.69
2.96
3.23
3.50
3.77
4.03
4.30
4.57
4.84
5.11
5.38
5.65
5.92
6.19
6.45
6.72
6.99
7.26
7.53
7.80
8.07
8.34
8.61
8.87
9.14
9.41
9.68
9.95
10.22
10.49
10.76
11.03
11.30
11.56
11.83
12.10
12.37
12.64
12.91
13.18
13.45
13.72
13.98
14.25
14.52
2.9
1.21
1.46
1.70
1.94
2.18
2.43
2.67
2.91
3.15
3.40
3.64
3.88
4.12
4.37
4.61
4.85
5.09
5.34
5.58
5.82
6.06
6.31
6.55
6.79
7.03
7.28
7.52
7.76
8.00
8.25
8.49
8.73
8.97
9.22
9.46
9.70
9.94
10.19
10.43
10.67
10.91
11.16
11.40
11.64
11.88
12.13
12.37
12.61
12.85
13.10
134
-------
Table 31. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3
1.
1.
1.
1.
1.
2.
2.
2.
2.
3.
3.
3.
3.
3.
4.
4.
4.
4.
5.
5.
5.
5.
5.
6.
6.
6.
6.
7.
7.
7.
7.
7.
8.
8.
8.
8.
8.
9.
9.
9.
9.
10.
10.
10.
10.
10.
11.
11.
11.
11.
.0
09
31
53
75
97
19
41
62
84
06
28
50
72
94
16
37
59
81
03
25
47
69
91
12
34
56
78
00
22
44
66
87
09
31
53
75
97
19
41
62
84
06
28
50
72
94
16
37
59
81
3.1
0.99
1.18
1.38
1.58
1.78
1.97
2.17
2.37
2.56
2.76
2.96
3.16
3.35
3.55
3.75
3.95
4.14
4.34
4.54
4.73
4.93
5.13
5.33
5.52
5.72
5.92
6.11
6.31
6.51
6.71
6.90
7.10
7.30
7.50
7.69
7.89
8.09
8.28
8.48
8.68
8.88
9.07
9.27
9.47
9.67
9.86
10.06
10.26
10.45
10.65
3.2
0.89
1.07
1.25
1.42
1.60
1.78
1.96
2.13
2.31
2.49
2.67
2.85
3.02
3.20
3.38
3.56
3.74
3.91
4.09
4.27
4.45
4.63*
4.80
4.98
5.16
5.34
5.51
5.69
5.87
6.05
6.23
6.40
6.58
6.76
6.94
7.12
7.29
7.47
7.65
7.83
8.01
8.18
8.36
8.54
8.72
8.89
9.07
9.25
9.43
9.61
3.3
0.80
0.96
1.12
1.28
1.44
1.60
1.76
1.93
2.09
2.25
2.41
2.57
2.73
2.89
3.05
3.21
3.37
3.53
3.69
3.85
4.01'
4.17
4.33
4.49
4.65
4.81
4.97
5.13
5.29
5.45
5.62
5.78
5.94
6.10
6.26
6.42
6.58
6.74
6.90
7.06
7.22
7.38
7.54
7.70
7.86
8.02
8.18
8.34
8.50
8.66
3.4
0.72
0.87
1.01
1.16
1.30
1.45
1.59
1.74
1.88
2.03
2.17
2.31
2.46
2.60
2.75
2.89
3.04
3.18
3.33
3.47
3.62
3.76
3.91
4.05
4.20
4.34
4.49
4.63
4.77
4.92
5.06
5.21
5.35
5.50
5.64
5.79
5.93
6.08
6.22
6.37
6.51
6.66
6.80
6.94
7.09
7.23
7.38
7.52
7.67
7.81
Partition Coefficient (Kow)
3.5
0.65
0.78
0.91
1.04
1.17
1.30
1.44
1.57
1.70
1.83
1.96
2.09
2.22
2.35
2.48
2.61
2.74
2.87
3.00
3.13
3.26
3.39
3.52
3.65
3.78
3.91
4.04
4.18
4.31
4.44
4.57
4.70
4.83
4.96
5.09
5.22
5.35
5.48
5.61
5.74
5.87
6.00
6.13
6.26
6.39
6.52
6.65
6.79
6.92
7.05
3.6
0.59
0.71
0.82
0.94
1.06
1.18
1.29
1.41
1.53
1.65
1.77
1.88
2.00
2.12
2.24
2.35
2.47
2.59
2.71
2.82
2.94
3.06
3.18
3.29
3.41
3.53
3.65
3.77
3.88
4.00
4.12
4.24
4.35
4.47
4.59
4.71
4.82
4.94
5.06
5.18
5.30
5.41
5.53
5.65
5.77
5.88
6.00
6.12
6.24
6.35
3.7
0.53
0.64
0.74
0.85
0.96
1.06
1.17
1.27
1.38
1.49
1.59
1.70
1.80
1.91
2.02
2.12
2.23
2.33
2.44
2.55
2.65
2.76
2.87
2.97
3.08
3.18
3.29
3.40
3.50
3.61
3.71
3.82
3.93
4.03
4.14
4.24
4.35
4.46
4.56
4.67
4.78
4.88
4.99
5.09
5.20
5.31
5.41
5.52
5.62
5.73
3.8
0.48
0.57
0.67
0.77
0.86
0.96
1.05
1.15
1.24
1.34
1.44
1.53
1.63
1.72
1.82
1.91
2.01
2.11
2.20
2.30
2.39
2.49
2.58
2.68
2.78
2.87
2.97
3.06
3.16
3.25
3.35
3.45
3.54
3.64
3.73
3.83
3.92
4.02
4.12
4.21
4.31
4.40
4.50
4.59
4.69
4.79
4.88
4.98
5.07
5.17
3.9
0.43
0.52
0.60
0.69
0.78
0.86
0.95
1.04
1.12
1.21
1.29
1.38
1.47
1.55
1.64
1.73
1.81
1.90
1.99
2.07
2.16
2.24
2.33
2.42
2.50
2.59
2.68
2.76
2.85
2.93
3.02
3.11
3.19
3.28
3.37
3.45
3.54
3.63
3.71
3.80
3.88
3.97
4.06
4.14
4.23
4.32
4.40
4.49
4.57
4.66
135
-------
Table 31. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
4.
4.
4.
4.0
389
467
545
623
701
778
856
934
012
090
168
245
323
401
479
557
635
712
790
868
946
024
102
180
257
335
413
491
569
647
724
802
880
958
036
114
191
269
347
425
503
581
658
736
814
892
970
048
125
203
4.1
0.351
0.421
0.491
0.562
0.632
0.702
0.772
0.842
0.913
0.983
1.053
1.123
1.193
1.264
1.334
1.404
1.474
1.544
1.615
1.685
1.755
l.*825
1.895
1.966
2.036
2.106
2.176
2.246
2.317
2.387
2.457
2.527
2.597
2.668
2.738
2.808
2.878
2.948
3.019
3.089
3.159
3.229
3.299
3.370
3.440
3.510
3.580
3.650
3.721
3.791
4.2
0.317
0.380
0.443
0.506
0.570
0.633
0.696
0.760
0.823
0.886
0.950
1.013
1.076
1.140
1.203
1.266
1.329
1.393
1.456
1.519
1.583
1.646
1.709
1.773
1.836
1.899
1.963
2.026
2.089
2.152
2.216
2.279
2.342
2.406
2.469
2.532
2.596
2.659
2.722
2.786
2.849
2.912
2.975
3.039
3.102
3.165
3.229
3.292
3.355
3.419
4.3
0.285
0.343
0.400
0.457
0.514
0.571
0.628
0.685
0.742
0.799
0.856
0.914
0.971
1.028
1.085
1.142
1.199
1.256
1.313
1.370
1.427
1.484
1.542
1.599
1.656
1.713
1.770
1.827
1.884
1.941
1.998
2.055
2.112
2.170
2.227
2.284
2.341
2.398
2.455
2.512
2.569
2.626
2.683
2.741
2.798
2.855
2.912
2.969
3.026
3.083
4.4
0.257
0.309
0.360
0.412
0.463
0.515
0.566
0.618
0.669
0.721
0.772
0.824
0.875
0.927
0.978
1.030
1.081
1.133
1.184
1.236
1.287
1.339
1.390
1.442
1.493
1.545
1.596
1.648
1.699
1.751
1.802
1.854
1.905
1.957
2.008
2.060
2.111
2.163
2.214
2.266
2.317
2.369
2.420
2.472
2.523
2.574
2.626
2.677
2.729
2.780
4.5
0.232
0.279
0.325
0.371
0.418
0.464
0.511
0.557
0.604
0.650
0.697
0.743
0.789
0.836
0.882
0.929
0.975
1.022
1.068
1.114
1.161
1.207
1.254
1.300
1.347
1.393
1.440
1.486
1.532
1.579
1.625
1.672
1.718
1.765
1.811
1.857
1.904
1.950
1.997
2.043
2.090
2.136
2.182
2.229
2.275
2.322
2.368
2.415
2.461
2.508
4.6
0.209
0.251
0.293
0.335
0.377
0.419
0.461
0.503
0.544
0.586
0.628
0.670
0.712
0.754
0.796
0.838
0.879
0.921
0.963
1.005
1.047
1.089
1.131
1.173
1.214
1.256
1.298
1.340
1.382
1.424
1.466
1.508
1.549
1.591
1.633
1.675
1.717
1.759
1.801
1.843
1.884
1.926
1.968
2.010
2.052
2.094
2.136
2.178
2.220
2.261
4.7
0.189
0.227
0.264
0.302
0.340
0.378
0.415
0.453
0.491
0.529
0.567
0.604
0.642
0.680
0.718
0.755
0.793
0.831
0.869
0.906
0.944
0.982
1.020
1.057
1.095
1.133
1.171
1.209
1.246
1.284
1.322
1.360
1.397
1.435
1.473
1.511
1.548
1.586
1.624
1.662
1.700
1.737
1.775
1.813
1.851
1.888
1.926
1.964
2.002
2.039
4.8
0.170
0.204
0.238
0.272
0.307
0.341
0.375
0.409
0.443
0.477
0.511
0.545
0.579
0.613
0.647
0.681
0.715
0.749
0.783
0.817
0.851
0.886
0.920
0.954
0.988
1.022
1.056
1.090
1.124
1.158
1.192
1.226
1.260
1.294
1.328
1.362
1.396
1.431
1.465
1.499
1.533
1.567
1.601
1.635
1.669
1.703
1.737
1.771
1.805
1.839
4.9
0.154
0.184
0.215
0.246
0.276
0.307
0.338
0.369
0.399
0.430
0.461
0.491
0.522
0.553
0.584
0.614
0.645
0.676
0.706
0.737
0.768
0.799
0.829
0.860
0.891
0.921
0.952
0.983
1.014
1.044
1.075
1.106
1.137
1.167
1.198
1.229
1.259
1.290
1.321
1.352
1.382
1.413
1.444
1.474
1.505
1.536
1.567
1.597
1.628
1.659
136
-------
Table 32. List of Compounds used by Clements and Nabholz (1988)
to develop the SAR for Aldehydes.
Chemical Name
Acrolein
Ethanal
Butanal #1
But anal #2
Butanal #3
2 -methylbutyraldehyde
Vanillin #2
Vanillin #1
Isovaleraldehyde
Valeraldehyde #1
Valeraldehyde #2
o-vanillin #1
o-vanillin #2
2,4, 5-trimethoxybenzaldehyde
Benzaldehyde #2
Benzaldehyde #1
4-nitrobenzaldehyde
5-htdroxy-2-nitrobenzaldehyde
2-methylvaleraldehyde
2 , 4-dihydroxybenzaldehyde
o-nitrdBenzaldehyde #1
o-nitrobenzaldehyde #2
o-fluorobenzaldehyde
Hexanal #1
Hexanal #2
p-dimethylaminobenzaldehyde
Salicylaldehyde
3-ethoxy-4-hydroxybenzaldehyde
5-bromo-2-nitrovanillin
2 , 4-dimethoxybenzaldehyde
2 , 3-dimethylvaleraldehyde
5-bromovanillin
4-chlorobenzaldehyde
o-tolualdehyde
2-chloro-5-nitrobenzaldehyde #1
2-chloro-5-nitrobenzaldehyde #2
p-ethoxybenzaldehyde
4 , 6-dimethoxy-2-hydroxybenzaldehyde
Penta f luorobenzaldehyde
a,a,a-trifluoro-m-tolualdehyde #3
a , a , a-trof luoro-m-touualdehyde #2
a , a , a-tr if luoro-m-tolualdehyde # 1
2 -chloro-6-f luorobenzaldehyde
4- (diethylamino) benzaldehyde
LC50
mg/L
0.02
30.800
19.000
16.000
13.400
9.970
123.000
57.000
3.250
12.400
13.400
2.600
2.200
49.500
12.800
7.610
10.100
41.900
18.800
13.100
12.500
16.600
1.350
22.000
14.000
45.700
2.300
87.600
73.300
20.100
16.000
59.700
2.200
52.900
3.800
3.950
28.100
2.680
1.100
1.130
0.760
0.920
9.410
23.900
log
Kow
-0.1
-0.22
0.88
0.88
0.88
1.14
1.21
1.21
1.23
1.36
1.36
1.37
1.37
1.38
1.48
1.48
1.50
1.65
1.67
1.71
1.74
1.74
1.76
1.78
1.78
1.81
1.81
1.88
1.88
1.91
2.07
2.09
2.10
2.26
2.28
2.28
2.31
2.33
2.45
2.47
2.47
2.47
2.54
2.94
137
-------
Table 32. Continued.
LC50 log
Chemical Name mg/L Kow
5-chlorosalicylaldehyde0.7703.00
p-isopropyl benzaldehyde 6.620 3.07
2,4-dichlorobenzaldehyde 1.800 3.11
5-bromosalicylaldehyde 1.300 3.15
4-(diethylamino)salicylaldehyde 5.360 3.34
3,5-dibromosalicylaldehyde 0.850 3.83
p-phenoxybenzaldehyde 4.600 3.96
4-(hexyloxy)-m-anisaldehyde 2.670 3.99
3-(3,4-dichlorophenoxy)benzaldehyde 0.300 5.49
3-(4-tert-butylphenoxy)benzaldehyde 0.370 5.93
Tetradecanal * 6.12
* No Effects at Saturation
138
-------
ANILINES
FISH 14-d LC50 (Mortality)
ESTIMATED TOXICITY. We developed the fish 14-d LC50 values
presented in Table 33 from the SAR reported by Hermans, et al.
(1984). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Hermans, et
al. is:
log (1/LC50) = 0.988 log Kow - 4.02
LC50 is in micromoles per liter; N=17; Coefficient of
Determination (R2)= 0.783
APPLICATION:
This SAR may be used to estimate toxicity for the following
classes of compounds:
1. Anilines
2. Chloroanilines
3. Alkylanilines
LIMITATIONS:
The compounds used in the development of this SAR span a log
Kow range of 1.03 to 3.92 and molecular weight range of 93 to
266. However, the SAR can be applied to chemicals with log Kow
values up to 5.0. For chemicals with higher Kow values, a test
duration of greater than 14 days may be required for proper
expression of toxicity. Under these circumstances, the
appropriate SARs to use are the daphnid 16-d LC50 and EC50 of
Hermans et al., (pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 14 days.
REFERENCE:
Hermans J, P Leeuwangh, and A Musch. 1984. Quantitative
structure-activity relationships and mixture toxicity studies of
chloro- and alkylanilines at an acute lethal toxicity level to
the guppy, Poecilia reticulata. Ecotoxicology and Environmental
Safety 8:388-394.
139
-------
Table 33. Anilines: Fish 14-d LC50 values (mg/L) (Mortality).
Based on a SAR developed by HERMANS, et al. .(1984).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
524
628
733
838
942
1047
1152
1257
1361
1466
1571
1675
1780
1885
1990
2094
2199
2304
2408
2513
2618
2723
2827
2932
3037
3141
3246
3351
3456
3560
3665
3770
3874
3979
4084
4189
4293
4398
4503
4607
4712
4817
4922
5026
5131
5236
5340
5445
5550
5654
0.1
417
500
584
667
751
834
917
1001
1084
1168
1251
1335
1418
1501
1585
1668
1752
1835
1918
2002
2085
2169
2252
2335
2419
2502
2586
2669
2752
2836
2919
3003
3086
3169
3253
3336
3420
3503
3586
3670
3753
3837
3920
4004
4087
4170
4254
4337
4421
4504
0.2
332
399
465
531
598
664
731
797
864
930
997
1063
1129
1196
1262
1329
1395
1462
1528
1594
1661
1727
1794
1860
1927
1993
2059
2126
2192
2259
2325
2392
2458
2525
2591
2657
2724
2790
2857
2923
2990
3056
3122
3189
3255
3322
3388
3455
3521
3588
0.3
265
318
370
423
476
529
582
635
688
741
794
847
900
953
1005
1058
1111
1164
1217
1270
1323
1376
1429
1482
1535
1588
1640
1693
1746
1799
1852
1905
1958
2011
2064
2117
2170
2223
2275
2328
2381
2434
2487
2540
2593
2646
2699
2752
2805
2858
0.4
211
253
295
337
379
422
464
506
548
590
632
674
717
759
801
843
885
927
969
1012
1054
1096
1138
1180
1222
1265
1307
1349
1391
1433
1475
1517
1560
1602
1644
1686
1728
1770
1812
1855
1897
1939
1981
2023
2065
2108
2150
2192
2234
2276
Partition Coefficient (Kow)
0.5
168
201
235
269
302
336
369
403
436
470
504
537
571
604
638
671
705
739
772
806
839
873
906
940
974
1007
1041
1074
1108
1142
1175
1209
1242
1276
1309
1343
1377
1410
1444
1477
1511
1544
1578
1612
1645
1679
1712
1746
1779
1813
0.6
134
160
187
214
241
267
294
321
348
374
401
428
455
481
508
535
562
588
615
642
669
695
722
749
776
802
829
856
882
909
936
963
989
1016
1043
1070
1096
1123
1150
1177
1203
1230
1257
1284
1310
1337
1364
1391
1417
1444
0.7
107
128
149
170
192
213
234
256
277
298
320
341
362
383
405
426
447
469
490
511
533
554
575
596
618
639
660
682
703
724
746
767
788
809
831
852
873
895
916
937
959
980
1001
1022
1044
1065
1086
1108
1129
1150
0.8
85
102
119
136
153
170
187
204
221
238
255
271
288
305
322
339
356
373
390
407
424
441
458
475
492
509
526
543
560
577
594
611
628
645
662
679
696
713
730
747
764
780
797
814
831
848
865
882
899
916
0.9
68
81
95
108
122
135
149
162
176
189
203
216
230
243
257
270
284
297
311
324
338
351
365
378
392
405
419
432
446
459
473
487
500
514
527
541
554
568
581
595
608
622
635
649
662
676
689
703
716
730
140
-------
Table 33. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
54
65
75
86
97
108
118
129
140
151
161
172
183
194
205
215
226
237
248
258
269
280
291
301
312
323
334
344
355
366
377
388
398
409
420
431
441
452
463
474
484
495
506
517
527
538
549
560
571
581
1.1
43
51
60
69
77
86
94
103
111
120
129
137
146
154
163
171
180
189
197
206
214
223
232
240
249
257
266
274
283
292
300
309
317
326
334
343
352
360
369
377
386
394
403
412
420
429
437
446
454
463
1.2
34
41
48
55
61
68
75
82
89
96
102
109
116
123
130
137
143
150
157
164
171
178
184
191
198
205
212
219
225
232
239
246
253
260
266
273
280
287
294
301
307
314
321
328
335
341
348
355
362
369
1.3
27
33
38
44
49
54
60
65
71
76
82
87
92
98
103
109
114
120
125
131
136
141
147
152
158
163
169
174
180
185
190
196
201
207
212
218
223
228
234
239
245
250
256
261
267
272
277
283
288
294
1.4
22
26
30
35
39
43
48
52
56
61
65
69
74
78
82
87
91
95
100
104
108
113
117
121
126
130
134
139
143
147
152
156
160
165
169
173
178
182
186
191
195
199
204
208
212
217
221
225
230
234
Partition Coefficient (Kow)
1.5
17
21
24
28
31
35
38
41
45
48
.52
55
59
62
66
69
72
76
79
83
86
90
93
97
100
104
107
110
114
117
121
124
128
131
135
138
142
145
148
152
155
159
162
166
169
173
176
179
183
186
1.6
14
16
19
22
25
27
30
33
36
38
41
44
47
49
52
55
58
60
63
66
69
71
74
77
80
82
85
88
91
93
96
99
102
104
107
110
113
115
118
121
124
126
129
132
135
137
140
143
146
148
1.7
11
13
15
18
20
22
24
26
28
31
33
35
37
39
42
44
46
48
50
53
55
57
59
61
64
66
68
70
72
74
77
79
81
83
85
88
90
92
94
96
99
101
103
105
107
109
112
114
116
118
1.8
9
10
12
14
16
17
19
21
23
24
26
28
30
31
33
35
37
38
40
42
44
45
'47
49
51
52
54
56
58
59
61
63
65
66
68
70
72
73
75
77
78
80
82
84
85
87
89
91
92
94
1.9
7
8
10
11
13
14
15
17
18
19
21
22
24
25
26
28
29
31
32
33
35
36
38
39
40
42
43
44
46
47
49
50
51
53
54
56
57
58
60
61
63
64
65
67
68
69
71
72
74
75
141
-------
Table 33. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
5.5
6.6
7.7
8,9
10.0
11.1
12.2
13.3
14.4
15.5
16.6
17.7
18.8
19.9
21.0
22.1
23.2
24.3
25.5
26.6
27.7
28.8
29.9
31.0
32.1
33.2
34.3
35.4
36.5
37.6
38.7
39.8
40.9
42.1
43.2
44.3
45.4
46.5
47.6
48.7
49.8
50.9
52.0
53.1
54.2
55.3
56.4
57.5
58.7
59.8
2.1
4.4
5.3
6*2
7.1
7.9
8.8
9.7
10.6
11.5
12.3
13.2
14.1
15.0
15.9
16.7
17.6
18.5
19.4
20.3
21.2
22.0
22.9
23.8
24.7
25.6
26.4
27.3
28.2
29.1
30.0
30.9
31.7
32.6
33.5
34.4
35.3
36.1
37.0
37.9
38.8
39.7
40.5
41.4
42.3
43.2
44.1
45.0
45.8
46.7
47.6
2.2
3.5
4.2
4.9
5.6
6.3
7.0
7.7
8.4
9.1
9.8
10.5
11.2
11.9
12.6
13.3
14.0
14.7
15.4
16.1
16.9
17.6
18.3
19.0
19.7
20.4
21.1
21.8
22.5
23.2
23.9
24.6
25.3
26.0
26.7
27.4
28.1
28.8
29.5
30.2
30.9
31.6
32.3
33.0
33.7
34.4
35.1
35.8
36.5
37.2
37.9
2.3
2.8
3.4
3.9
4.5
5.0
5.6
6.2
6.7
7.3
7.8
8.4.
8.9
9.5
10.1
10.6
11.2
11.7
12.3
12.9
13.4
14.0
14.5
15.1
15.7
16.2
16.8
17.3
17.9
18.5
19.0
19.6
20.1
20.7
21.3
21.8
22.4
22.9
23.5
24.0
24.6
25.2
25.7
26.3
26.8
27.4
28.0
28.5
29.1
29.6
30.2
2.4
2.2
2.7
3.1
3.6
4.0
4.5
4.9
5.3
5.8
6.2
6.7
7.1
7.6
8.0
8.5
8.9
9.4
9.8
10.2
10.7
11.1
11.6
12.0
12.5
12.9
13.4
13.8
14.3
14.7
15.1
15.6
16.0
16.5
16.9
17.4
17.8
18.3
18.7
19.2
19.6
20.0
20.5
20.9
21.4
21.8
22.3
22.7
23.2
23.6
24.1
Partition Coefficient (Kow)
2.5
1.8
2.1
2.5
2.8
3.2
3.5
3.9
4.3
4.6
5.0
5.3
5.7
6.0
6.4
6.7
7.1
7.5
7.8
8.2
8.5
8.9
9.2
9.6
9.9
10.3
10.6
11.0
11.4
11.7
12.1
12.4
12.8
13.1
13.5
13.8
14.2
14.5
14.9
15.3
15.6
16.0
16.3
16.7
17.0
17.4
17.7
18.1
18.5
18.8
19.2
2.6
1.4
1.7
2.0
2o3
2.5
2.8
3.1
3.4
3.7
4.0
4.2
4.5
4.8
5.1
5.4
5.7
5.9
6.2
6.5
6.8
7.1
7.3
7.6'
7.9
8.2
8.5
8.8
9.0
9.3
9.6
9.9
10.2
10.5
10.7
11.0
11.3
11.6
11.9
12.2
12.4
12.7
13.0
13.3
13.6
13.8
14.1
14.4
14.7
15.0
15.3
2.7
1.1
1.4
1.6
1.8
2.0
2.3
2.5
2.7
2.9
3.2
3.4
3.6
3.8
4.1
4.3
4.5
4.7
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6.5
6.8
7.0
7.2
7.4
7.7
7.9
8.1
8.3
8.6
8.8
9.0
9.2
9.5
9.7
9.9
10.1
10.4
10.6
10.8
11.0
11.3
11.5
11.7
11.9
12.2
2.8
0.9
1.1
1.3
1.4
1.6
1.8
2.0
2.2
2.3
2.5
2.7
2.9
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.6
5.7
5.9
6.1
6.3
6.5
6.6
6.8
7.0
7.2
7.4
7.5
7.7
7.9
8.1
8.2
8.4
8.6
8.8
9.0
9.1
9.3
9.5
9.7
2.9
0.7
0.9
1.0
1.1
1.3
1.4
1.6
1.7
1.9
2.0
2.1
2.3
2.4
2.6
2.7
2.9
3.0
3.1
3.3
3.4
3.6
3.7
3.9
4.0
4.1
4.3
4.4
4.6
4.7
4.9
5.0
5.1
5.3
5.4
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.1
7.3
7.4
7.6
7.7
142
-------
Table 33. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
0.57
0.68
0.80
0.91
1.02
1.14
1.25
1.37
1.48
1.59
1.71
1.82
1.93
2.05
2.16
2.28
2.39
2.50
2.62
2.73
2.84
2.96
3.07
3.19
3.30
3.41
3.53
3.64
3.75
3.87
3.98
4.10
4.21
4.32
4.44
4.55
4.66
4.78
4.89
5.01
5.12
5.23
5.35
5.46
5.57
5.69
5.80
5.92
6.03
6.14
3.1
0.45
0.54
0.63
0.72
0.82
0.91
1.00
1.09
1.18
1.27
1.36
1.45
1.54
1.63
1.72
1.81
1.90
1.99
2.08
2.17
2.27
2.36
2.45
2.54
2.63
2.72
2.81
2.90
2.99
3.08
3.17
3.26
3.35
3.44
3,53
3.62
3.72
3.81
3.90
3.99
4.08
4.17
4.26
4.35
4.44
4.53
4.62
4.71
4.80
4.89
3.2
0.36
0.43
0.51
0.58
0.65
0.72
0.79
0.87
0.94
1.01
1.08
1.15
1.23
1.30
1.37
1.44
1.52
1.59
1.66
1.73
1.80
1.88
1.95
2.02
2.09
2.17
2.24
2.31
2.38
2.45
2.53
2.60
2.67
2.74
2.81
2.89
2.96
3.03
3.10
3.18
3.25
3.32
3.39
3.46
3.54
3.61
3.68
3.75
3.83
3.90
3.3
0.29
0.34
0.40
0.46
0.52
0.57
0.63
0.69
0.75
0.80
0.86
0.92
0.98
1.03
1.09
1.15
1.21
1.26
1.32
1.38
1.44
1.49
1.55
1.61
1.67
1.72
1.78
1.84
1.90
1.95
2.01
2.07
2.13
2.18
2.24
2.30
2.36
2.41
2.47
2.53
2.59
2.64
2.70
2.76
2.82
2.87
2.93
2.99
3.05
3.10
3.4
0.23
0.27
0.32
0.37
0.41
0.46
0.50
0.55
0.60
0.64
0.69
0.73
0.78
0.82
0.87
0.92
0.96
1.01
1.05
1.10
1.14
1.19
1.24
1.28
1.33
1.37
1.42
1.47
1.51
1.56
1.60
1.65
1.69
1.74
1.79
1.83
1.88
1.92
1.97
2.01
2.06
2.11
2.15
2.20
2.24
2.29
2.34
2.38
2.43
2.47
Partition Coefficient (Kow)
3.5
0.18
0.22
0.26
0.29
0.33
0.36
0.40
0.44
0.47
0.51
0.55
0.58
0.62
0.66
0.69
0.73
0.77
0.80
0.84
0.88
0.91
0.95
0.98
1.02
1.06
1.09
1.13
1.17
1.20
1.24
1.28
1.31
1.35
1.39
1.42
1.46
1.50
1.53
1.57
1.60
1.64
1.68
1.71
1.75
1.79
1.82
1.86
1.90
1.93
1.97
3.6
0.15
0.17
0.20
0.23
0.26
0.29
0.32
0.35
0.38
0.41
0.44
0.46
0.49
0.52
0.55
0.58
0.61
0.64
0.67
0.70
0.73
0.76
0.78
0.81
0.84
0.87
0.90
0.93
0.96
0.99
1.02
1.05
1.07
1.10
1.13
1.16
1.19
1.22
1.25
1.28
1.31
1.34
1.37
1.39
1.42
1.45
1.48
1.51
1.54
1.57
3.7
0.12
0.14
0.16
0.19
0.21
0.23
0.25
0.28
0.30
0.32
0.35
0.37
0.39
0.42
0.44
0.46
0.49
0.51
0.53
0.56
0.58
0.60
0.62
0.65
0.67
0.69
0.72
0.74
0.76
0.79
0.81
0.83
0.86
0.88
0.90
0.93
0.95
0.97
1.00
1.02
1.04
1.06
1.09
1.11
1.13
1.16
1.18
1.20
1.23
1.25
3.8
0.09
0.11
0.13
0.15
0.17
0.18
0.20
0.22
0.24
0.26
0.28
0.29
0.31
0.33
0.35
0.37
0.39
0.41
0.42
0.44
0.46
0.48
0.50
0.52
0.53
0.55
0.57
0.59
0.61
0.63
0.65
0.66
0.68
0.70
0.72
0.74
0.76
0.77
0.79
0.81
0.83
0.85
0.87
0.88
0.90
0.92
0.94
0.96
0.98
1.00
3.9
0.07
0.09
0.10
0.12
0.13
0.15
0.16
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.32
0.34
0.35
0.37
0.38
0.40
0.41
0.43
0.44
0.46
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.57
0.59
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.70
0.72
0.73
0.75
0.76
0.78
0.79
143
-------
Table 33. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.06
0.07
0.08
0.09
0.11
0.12
0.13
0.14
0.15
0.16
0.18
0.19
0.20
0.21
0.22
0.23
0.25
0.26
0.27
0.28
0.29
0.30
0.32
0.33
0.34
0.35
0.36
0.37
0.39
0.40
0.41
0.42
0.43
0.44
0.46
0.47
0.48
0.49
0.50
0.51
0.53
0.54
0.55
0.56
0.57
0.58
0.60
0.61
0.62
0.63
4.1
0.05
0.06
0.07
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.48
0.49
0.50
4.2
0.04
0.04
0.05
0.06
0.07
0.07
0.08
0.09
0.10
0.10
0.11
0.12
0.13
0.13
0.14
0.15
0.16
0.16
0.17
0.18
0.19
0.19
0.20
0.21
0.22
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.27
0.28
0.29
0.30
0.30
0.31
0.32
0.33
0.33
0.34
0.35
0.36
0.36
0.37
0.38
0.39
0.39
0.40
4.3
0.03
0.04
0.04
0.05
0.05
0.06
0.07
0.07
0.08
0.08
0.09
0.09
0.10
0.11
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.15
0.16
0.17
0.17
0.18
0.18
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.24
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.28
0.29
0.30
0.30
0.31
0.31
0.32
4.4
0.02
0.03
Oo03
0.04
0.04
0.05
0.05
0.06
0.06
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.10
0.10
0.11
0.11
0.12
0.12
0.13
0.13
0.14
0.14
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.18
0.18
0.19
0.19
0.20
0.20
0.21
0.21
0.22
0.22
0.23
0.23
0.24
0.24
0.24
0.25
0.25
Partition Coefficient (Kow)
4.5
0.02
0.02
0.03
0.03
0.03
0.04
0.04
0.04
0.05
0.05
0.06
0.06
0.06
0.07
0.07
0.07
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.10
0.11
0.11
0.12
0.12
0.12
0.13
0.13
0.13
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.16
0.17
0.17
0.18
0.18
0.18
0.19
0.19
0.19
0.20
0.20
4.6
0.01
0.02
0.02
0.02
0.03
0.03
0.03
0.04
0.04
0.04
0.04
0.05
0.05
0.05
0.06
0.06
0.06
0.07
0.07
0.07
0.07
0.08
0.08
0.08
0.09
0.09
0.09
0.10
0.10
0.10
0.10
0.11
0.11
0.11
0.12
0.12
0.12
0.13
0.13
0.13
0.13
0.14
0.14
0.14
0.15
0.15
0.15
0.16
0.16
0.16
4.7
0.01
0.01
0.02
0.02
0.02
0.02
0.03
0.03
0.03
0.03
0.04
0.04
0.04
0.04
0.05
0.05
0.05
0.05
0.05
0.06
0.06
0.06
0.06
0.07
0.07
0.07
0.07
0.08
0.08
0.08
0.08
0.09
0.09
0.09
0.09
0.10
0.10
0.10
0.10
0.10
0.11
0.11
0.11
0.11
0.12
0.12
0.12
0.12
0.13
0.13
4.8
0.01
0.01
0.01
0.02
0.02
0.02
0.02
0.02
0.02
0.03
0.03
0.03
0.03
0.03
0.04
0.04
0.04
0.04
0.04
0.05
0.05
0.05
0.05
0.05
0.05
0.06
0.06
0.06
0.06
0.06
0.07
0.07
0.07
0.07
0.07
0.08
0.08
0.08
0.08
0.08
0.09
0.09
0.09
0.09
0.09
0.09
0.10
0.10
0.10
0.10
4.9
0.01
0.01
0.01
0.01
0.01
0.02
0.02
0.02
0.02
0.02
0.02
0.02
0.03
0.03
0.03
0.03
0.03
0.03
0.03
0.04
0.04
0.04
0.04
0.04
0.04
0.05
0.05
0.05
0.05
0.05
0.05
0.05
0.06
0.06
0.06
0.06
0.06
0.06
0.06
0.07
0.07
0.07
0.07
0.07
0.07
0.08
0.08
0.08
0.08
0.08
144
-------
Table 34. List of Anilines used to develop the Fish 14-d LC50
SAR by Hermans, et al. (1984).
Chemical
Aniline
2-Methylaniline
3-Methylaniline
4-Methylaniline
2-Chloroaniline
3-Chloroaniline
4-chloroaniline
2-Ethylaniline
3-ethylaniline
4-Ethylaniline
2 , 5-Dichloroaniline
2 , 4-Dichloroaniline
3 . 5-Dichloroaniline
3 , 4-Dichloroaniline
2,3, 4-Trichloroaniline
2,4, 5-Trichloroaniline
2,3,4, 5-Tetrachloroaniline
14-d LC50
mg/L
125
81.3
36.3
10.7
6.2
13.4
26.0
74.7
27.1
29.1
1.65
6.3
3.9
6.3
1.4
2.0
0.36
log
Kow
1.03
1.54
1.54
1.54
1.76
1.76
1.76
2.07
2.07
2.07
2.42
2.42
2.42
2.42
3.17
3.17
3.92
145
-------
146
-------
BENZOTRIAZOLES
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Table 35 from the SAR reported by Nabholz (1987).
To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Nabholz is:
log LC50 - 3.366 - 0.587 log Kow
LC50 is in micromoles per liter; N=2; Coefficient of
Determination (R2)=1.00
APPLICATION:
This SAR may be used to estimate toxicity for substituted
benzotriazoles with substitution on the 5th position and with log
Kow's up to 5.0. Toxicity estimates for substituted
benzotriazoles with substitutions on the triazole ring may not be
valid with this SAR.
OTHER APPLICATIONS:
This SAR may be used for substituted benzotriazoles with
substitutions on the 3rd, 4th or 6th positions (other benzo
positions).
LIMITATIONS:
This SAR applies to substituted benzotriazoles with log
Kow values less than 5.0. For chemicals with higher log Kow
values, a test duration of greater than 96 hours may be required
for proper expression of toxicity. If the toxicity value obtained
by the use of this SAR exceeds the water solubility of the
compound (measured or estimated), mortalities of 50% would not be
expected in a saturated solution during an exposure period of 96
hours. Under these circumstances the appropriate SARs to use are
the Fish 14-d LC50 by Konemann, (page 23) and the daphnid 16-d
LC50 and EC50 by Hermans et al. (pages 55 and 65).
REFERENCE:
Nabholz JV. 1987. Generic review of various Benzotriazoles.
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
147
-------
Table 35. Benzotriazoles: Fish 96-h LC50 values (mg/L). Based on
a SAR developed by Nabholz (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
30
36
42
48
54
60
66
72
78
84
90
96
102
108
114
120
126
132
138
144
150
156
162
168
174
180
186
192
198
204
210
216
222
228
234
240
246
252
259
265
271
277
283
289
295
301
307
313
319
325
1.1
26
32
37
42
47
53
58
63
68
74
79
84
89
95
100
105
110
116
121
126
131
137
142
147
152
158
163
168
173
179
184
189
194
200
205
210
215
221
226
231
236
242
247
252
257
263
268
273
278
284
1.2
23
28
32
37
41
46
50
55
60
64
69
73
78
83
87
92
96
101
106
110
115
119
124
128
133
138
142
147
151
156
161
165
170
174
179
184
188
193
197
202
206
211
216
220
225
229
234
239
243
248
1.3
20
24
28
32
36
40
44
48
52
56
60
64
68
72
76
80
84
88
92
96
100
104
108
112
116
120
124
128
132
136
140
144
148
152
156
160
164
168
172
176
180
184
188
192
196
200
204
208
212
216
1.4
18
21
25
28
32
35
39
42
46
49
53
56
60
63
67
70
74
77
81
84
88
91
95
98
102
105
109
112
116
119
123
126
130
133
137
140
144
147
151
154
158
161
165
168
172
175
179
182
186
189
Partition Coefficient (Kow)
1.5
15
18
21
24
28
31
34
37
40
43
46
49
52
55
58
61
64
67
70
73
76
80
83
86
89
92
95
98
101
104
107
110
113
116
119
122
125
128
132
135
138
141
144
147
150
153
156
159
162
165
1.6
13
16
19
21
24
27
29
32
35
37
40
43
45
48
51
53
56
59
61
64
67
69.
72
75
77
80
83
85
88
91
94
96
99
102
104
107
110
112
115
118
120
123
126
128
131
134
136
139
142
144
1.7
12
14
16
19
21
23
26
28
30
33
35
37
40
42
44
47
49
51
54
56
58
61
63
65
68
70
72
75
77
79
82
84
86
89
91
93
96
98
100
103
105
107
110
112
114
117
119
121
124
126
1.8
10
12
14
16
18
20
22
24
27
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
73
75
77
80
82
84
86
88
90
92
94
96
98
100
102
104
106
108
110
1.9
9
11
12
14
16
18
20
21
23
25
27
28
30
32
34
36
37
39
41
43
45
46
48
50
52
53
55
57
59
61
62
64
66
68
69
71
73
75
77
78
80
82
84
85
87
89
91
93
94
96
148
-------
Table 35. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
7.8
9.3
10.9
12.4
14.0
15.6
17.1
18.7
20.2
21.8
23.3
24.9
26.5
28.0
29.6
31.1
32.7
34.2
35.8
37.3
38.9
40.5
42.0
43.6
45.1
46.7
48.2
49.8
51.3
52.9
54.5
56.0
57.6
59.1
60.7
62.2
63.8
65.4
66.9
68.5
70.0
71.6
73.1
74.7
76.2
77.8
79.4
80.9
82.5
84.0
2.1
6.8
8.2
9.5
10.9
12.2
13.6
15.0
16.3
17.7
19.0
20.4
21.7
23.1
24.5
25.8
27.2
28.5
29.9
31.3
32.6
34.0
35.3
36.7
38.1
39.4
40.8
42.1
43.5
44.9
46.2
47.6
48.9
50.3
51.7
53.0
54.4
55.7
57.1
58.4
59.8
61.2
62.5
63.9
65.2
66.6
68.0
69.3
70.7
72.0
73.4
2.2
5.9
7.1
8.3
9.5
10.7
11.9
13.1
14.2
15.4
16.6
17.8
19.0
20.2
21.4
22.6
23.7
24.9
26.1
27.3
28.5
29.7
30.9
32.1
33.2
34.4
35.6
36.8
38.0
39.2
40.4
41.6
42.7
43.9
45.1
46.3
47.5
48.7
49.9
51.1
52.2
53.4
54.6
55.8
57.0
58.2
59.4
60.6
61.7
62.9
64.1
2.3
5.2
6.2
7.3
8.3
9.3
10.4
11.4
12.4
13.5
14.5
15.6
16.6
17.6
18.7
19.7
20.7
21.8
22.8
23.9
24.9
25.9
27.0
28.0
29.0
30.1
31.1
32.2
33.2
34.2
35.3
36.3
37.3
38.4
39.4
40.5
41.5
42.5
43.6
44.6
45.6
46.7
47.7
48.8
49.8
50.8
51.9
52.9
53.9
55.0
56.0
2.4
4.5
5.4
6.3
7.2
8.2
9.1
10.0
10.9
11.8
12.7
13.6
14.5
15.4
16.3
17.2
18.1
19.0
19.9
20.8
21.7
22.7
23.6
24.5
25.4
26.3
27.2
28.1
29.0
29.9
30.8
31.7
32.6
33.5
34.4
35.3
36.2
37.2
38.1
39.0
39.9
40.8
41.7
42.6
43.5
44.4
45.3
46.2
47.1
48.0
48.9
Partition Coefficient (Kow)
2.5
4.0
4.7
5.5
6.3
7.1
7.9
8.7
9.5
10.3
11.1
11.9
12.7
13.5
14.2
15.0
15.8
16.6
17.4
18.2
19.0
19.8
20.6
21.4
22.2
23.0
23.7
24.5
25.3
26.1
26.9
27.7
28.5
29.3
30.1
30.9
31.7
32.5
33.2
34.0
34.8
35.6
36.4
37.2
38.0
38.8
39.6
40.4
41.2
42.0
42.7
2.6
3.5
4.1
4.8
5.5
6.2
6.9
7.6
8.3
9.0
9.7
10.4
11.1
11.8
12.4
13.1
13.8
14.5
15.2
15.9
16.6
17.3
18.0
18.7
19.4
20.1
20.7
21.4
22.1
22.8
23.5
24.2
24.9
25.6
26.3
27.0
27.7
28.4
29.0
29.7
30.4
31.1
31.8
32.5
33.2
33.9
34.6
35.3
36.0
36.7
37.3
2.7
3.0
3.6
4.2
4.8
5.4
6.0
6.6
7.2
7.9
8.5
9.1
9.7
10.3
10.9
11.5
12.1
12.7
13.3
13.9
14.5
15.1
15.7
16.3
16.9
17.5
18.1
18.7
19.3
19.9
20.5
21.1
21.7
22.4
23.0
23.6
24.2
24.8
25.4
26.0
26.6
27.2
27.8
28.4
29.0
29.6
30.2
30.8
31.4
32.0
32.6
2.8
2.6
3.2
3.7
4.2
4.7
5.3
5.8
6.3
6.9
7.4
7.9
8.4
9.0
9.5
10.0
10.6
11.1
11.6
12.1
12.7
13.2
13.7
14.2
14.8
15.3
15.8
16.4
16.9
17.4
17.9
18.5
19.0
19.5
20.1
20.6
21.1
21.6
22.2
22.7
23.2
23.7
24.3
24.8
25.3
25.9
26.4
26.9
27.4
28.0
28.5
2.9
2.3
2.8
3.2
3.7
4.1
4.6
5.1
5.5
6.0
6.5
6.9
7.4
7.8
8.3
8.8
9.2
9.7
10.1
10.6
11.1
11.5
12.0
12.4
12.9
13.4
13.8
14.3
14.8
15.2
15.7
16.1
16.6
17.1
17.5
18.0
18.4
18.9
19.4
19.8
20.3
20.7
21.2
21.7
22.1
22.6
23.0
23.5
24.0
24.4
24.9
149
-------
Table 35. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
2.0
2.4
2.8
3.2
3.6
4.0
4.4
4.8
5.2
5.6
6.0
6.4
6.8
7.2
7.7
8.1
8.5
8.9
9.3
9.7
10.1
10.5
10.9
11.3
11.7
12.1
12.5
12.9
13.3
13.7
14 .1
14.5
14 o 9
15.3
15.7
16.1
16.5
16.9
17.3
17.7
18.1
18.5
18.9
19.3
19.7
20.1
20.5
20.9
21.3
21.7
3.1
1.8
2.1
2.5
2.8
3.2
3.5
3.9
4.2
4.6
4.9
5.3
5.6
6.0
6.3
6.7
7.0
7,4
7.7
8.1
8.4
8.8
9.1
9.5
9.9
10.2
10.6
10.9
11.3
11.6
12.0
12.3
12.7
13.0
13.4
13.7
14.1
14.4
14.8
15.1
15.5
15.8
16.2
16.5
16.9
17.2
17.6
17.9
18.3
18.6
19.0
3.2
1.5
1.8
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6.1
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.6
8.9
9.2
9.5
9.8
10.1
10.4
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.8
15.1
15.4
15.7
16.0
16.3
16.6
3.3
1.3
1.6
1.9
2.1
2.4
2.7
3.0
3.2
3.5
3.8
4.0
4.3
4.6
4.8
5.1
5.4
5.6
5.9
6.2
6.4
6.7
7.0
7.2
7.5
7.8
8.1
8.3
8.6
8.9
9.1
9.4
9.7
9.9
10.2
10.5
10.7
11.0
11.3
11.5
11.8
12.1
12.3
12.6
12.9
13.2
13.4
13.7
14.0
14.2
14.5
3.4
1.2
1.4
1.6
1.9
2.1
2.3
2.6
2.8
3.0
3.3
3.5
3.8
4.0
4.2
4.5
4.7
4.9
5.2
5.4
5.6
5.9
6.1
6.3
6.6
6.8
7.0
7.3
7.5
7.7
8.0
8.2
8.4
8.7
8.9
9.1
9.4
9.6
9.9
10.1
10.3
10.6
10.8
11.0
11.3
11.5
11.7
12.0
12.2
12.4
12.7
Partition Coefficient (Kow)
3.5
1.0
1.2
1.4
1.6
1.8
2.0
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.4
6.6
6.8
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.2
10.4
10.7
10.9
11.1
3.6
0.9
1.1
1.3
1.4
1.6
1.8
2.0
2.1
2.3
2.5
2.7
2.9
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.5
5.7
5.9
6.1
6.3
6.4
6.6
6.8
7.0
7.2
7.3
7.5
7.7
7.9
8.1
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.7
3.7
0.8
0.9
1.1
1.3
1.4
1.6
1.7
1.9
2.0
2.2
2.3
2.5
2.7
2.8
3.0
3.1
3.3
3.4
3.6
3.8
3.9
4.1
4.2
4.4
4.5
4.7
4.8
5.0
5.2
5.3
5.5
5.6
5.8
5.9
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.1
8.3
8.4
3.8
0.7
0.8
1.0
1.1
1.2
1.4
1.5
1.6
1.8
1.9
2.0
2.2
2.3
2.5
2.6
2.7
2.9
3.0
3.1
3.3
3.4
3.6
3.7
3.8
4.0
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.1
5.2
5.3
5.5
5.6
5.7
5.9
6.0
6.1
6.3
6.4
6.6
6.7
6.8
7.0
7.1
7.2
7.4
3.9
0.6
0.7
0.8
1.0
1.1
1.2
1.3
1.4
1.6
1.7
1.8
1.9
2.0
2.1
2.3
2.4
2.5
2.6
2.7
2.9
3.0
3.1
3.2
3.3
3.5
3.6
3.7
3.8
3.9
4.1
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.1
5.2
5.4
5.5
5.6
5.7
5.8
6.0
6.1
6.2
6.3
6.4
150
-------
Table 35. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
3.
3.
3.
3.
4.
4.
4.
4.
4.
4.
4.
4.
4.
5.
5.
5.
5.
5.
5.
5.
.0
52
63
73
83
94
04
15
25
36
46
56
67
77
88
98
08
19
29
40
50
61
71
81
92
02
13
23
34
44
54
65
75
86
96
07
17
27
38
48
59
69
79
90
00
11
21
32
42
52
63
4.1
0.46
0.55
0.64
0.73
0.82
0.91
1.00
1.09
1.18
1.27
1.37
1.46
1.55
1.64
1.73
1.82
1.91
2.00
2.09
2.19
2.28
2.37
2.46
2.55
2.64
2.73
2.82
2.91
3.00
3.10
3.19
3.28
3.37
3.46
3.55
3.64
3.73
3.82
3.92
4.01
4.10
4.19
4.28
4.37
4.46
4.55
4.64
4.73
4.83
4.92
4.2
0.40
0.48
0.56
0.64
0.72
0.80
0.87
0.95
1.03
1.11
1.19
1.27
1.35
1.43
1.51
1.59
1.67
1.75
1.83
1.91
1.99
2.07
2.15
2.23
2.31
2.39
2.47
2.55
2.62
2.70
2.78
2.86
2.94
3.02
3.10
3.18
3.26
3.34
3.42
3.50
3.58
3.66
3.74
3.82
3.90
3.98
4.06
4.14
4.22
4.30
4.3
0.35
0.42
0.49
0.56
0.63
0.69
0.76
0.83
0.90
0.97
1.04
1.11
1.18
1.25
1.32
1.39
1.46
1.53
1.60
1.67
1.74
1.81
1.88
1.95
2.02
2.08
2.15
2.22
2.29
2.36
2.43
2.50
2.57
2.64
2.71
2.78
2.85
2.92
2.99
3.06
3.13
3.20
3.27
3.34
3.40
3.47
3.54
3.61
3.68
3.75
4.4
0.30
0.36
0.42
0.49
0.55
0.61
0.67
0.73
0.79
0.85
0.91
0.97
1.03
1.09
1.15
1.21
1.27
1.34
1.40
1.46
1.52
1.58
1.64
1.70
1.76
1.82
1.88
1.94
2.00
2.06
2.12
2.19
2.25
2.31
2.37
2.43
2.49
2.55
2.61
2.67
2.73
2.79
2.85
2.91
2.97
3.04
3.10
3.16
3.22
3.28
Partition Coefficient (Kow)
4.5
0.27
0.32
0.37
0.42
0.48
0.53
0.58
0.64
0.69
0.74
0.80
0.85
0.90
0.95
1.01
1.06
1.11
1.17
1.22
1.27
1.33
1.38
1.43
1.48
1.54
1.59
1.64
1.70
1.75
1.80
1.86
1.91
1.96
2.02
2.07
2.12
2.17
2.23
2.28
2.33
2.39
2.44
2.49
2.55
2.60
2.65
2.70
2.76
2.81
2.86
4.6
0.23
0.28
0.32
0.37
0.42
0.46
0.51
0.56
0.60
0.65
0.69
0.74
0.79
0.83
0.88
0.93
0.97
1.02
1.07
1.11
1.16
1.20
1.25
1.30
1.34
1.39
1.44
1.48
1.53
1.57
1.62
1.67
1.71
1.76
1.81
1.85
1.90
1.95
1.99
2.04
2.08
2.13
2.18
2.22
2.27
2.32
2.36
2.41
2.46
2.50
4.7
0.20
0.24
0.28
0.32
0.36
0.40
0.45
0.49
0.53
0.57
0.61
0.65
0.69
0.73
0.77
0.81
0.85
0.89
0.93
0.97
1.01
1.05
1.09
1.13
1.17
1.21
1.25
1.29
1.34
1.38
1.42
1.46
1.50
1.54
1.58
1.62
1.66
1.70
1.74
1.78
1.82
1.86
1.90
1.94
1.98
2.02
2.06
2.10
2.14
2.19
4.8
0.18
0.21
0.25
0.28
0.32
0.35
0.39
0.42
0.46
0.49
0.53
0.57
0.60
0.64
0.67
0.71
0.74
0.78
0.81
0.85
0.88
0.92
0.95
0.99
1.03
1.06
1.10
1.13
1.17
1.20
1.24
1.27
1.31
1.34
1.38
1.41
1.45
1.48
1.52
1.56
1.59
1.63
1.66
1.70
1.73
1.77
1.80
1.84
1.87
1.91
4.9
0.15
0.19
0.22
0.25
0.28
0.31
0.34
0.37
0.40
0.43
0.46
0.49
0.52
0.56
0.59
0.62
0.65
0.68
0.71
0.74
0.77
0.80
0.83
0.86
0.90
0.93
0.96
0.99
1.02
1.05
1.08
1.11
1.14
1.17
1.20
1.24
1.27
1.30
1.33
1.36
1.39
1.42
1.45
1.48
1.51
1.54
1.57
1.61
1.64
1.67
151
-------
Table 36 List of Benzotriazoles used by Nabholz to develop the
Fish 96-h LC50 SAR for mortality.
96-h LC50 log
BENZOTRIAZOLE (mg/L) Kow
Benzotriazole 39.0 1.448
5-butylbenzotriazole 2.8 3.684
152
-------
BENZOTRIAZOLES
DAPHNID 48-h LC50 (Mortality)
ESTIMATED TOXICITY: Use the SAR for neutral organic compounds
developed by Hermans, et al. (1984) for the daphnid 48-h LC50
(page 41).
APPLICATION:
This SAR may be used to estimate toxicity for substituted
benzotriazoles with substitution on the 5th position and with log
Kow's up to 5.0. Toxicity estimates for substituted
benzotriazoles with substitutions on the triazole ring may not be
valid with this SAR.
OTHER APPLICATIONS:
This SAR may be used for substituted benzotriazoles with
substitutions on the 3rd, 4th or 6th positions (other benzo
positions).
LIMITATIONS:
The toxicity estimates apply to substituted benzotriazoles
with log Kow values of less than 5.0. For chemicals with higher
log Kow values, a test duration of greater than 48 hours may be
required for proper expression of toxicity. If the toxicity value
obtained by the use of this SAR exceeds the water solubility of
the compound (measured or estimated), mortalities of 50% would
not be expected in a saturated solution during an exposure period
of 48 hours. Under these circumstances the appropriate SARs to
use are the Daphnid 16-d LC50 and 16-d EC50 of Hermans for
narcotic chemicals (pages 55 and 65).
REFERENCE:
Nabholz JV. 1987. Generic review of various Benzotriazoles.
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
153
-------
Table 37. List of Benzotriazoles used by Nabholz to develop
the Daphnid 48-h LC50 SAR for mortality.
48-h LC50 log
BENZOTRIAZOLE (mg/L) Kow
Benzotriazole 141.6 1.448
5-butylbenzotriazole 10.7 3.684
154
-------
BENZOTRIAZOLES
FRESHWATER GREEN ALGAE 96-h EC50 AND EC10 (Growth)
ESTIMATED TOXICITY: We developed the freshwater green algae 96-h
EC50 values presented in Table 38 from the SAR developed by
Nabholz (1987). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Nabholz is:
log LC50 = 2.9389 - 0.5725 log Kow
LC50 is in micromoles per liter; N=2; Coefficient of
Determination (R2)*=1.00.
96-h EC10 = 96-h EC50/8
APPLICATION:
This SAR may be used to estimate toxicity for substituted
benzotriazoles with substitution on the 5th position and with log
Kow' s up to 8.0. Toxicity estimates for substituted
benzotriazoles with substitutions on the triazole ring may not be
valid with this SAR.
OTHER APPLICATIONS:
This SAR may be used for substituted benzotriazoles with
substitutions on the 3rd, 4th or 6th positions (other benzo
positions).
LIMITATIONS:
This SAR applies to substituted benzotriazoles with log
Kow values of less than 8.0. If the toxicity value obtained by
the use of this SAR exceeds the water solubility of the compound
(measured or estimated), growth inhibition of less than 50% would
be expected in a saturated solution during an exposure period of
96 hours. For chemicals with log Kow values of greater than 8.0,
no effects are expected at saturation.
REFERENCE:
Nabholz JV. 1987. Generic review of various Benzotriazoles.
Washington, DC: Environmental Effects Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
155
-------
Table 38. Benzotriazoles: Green Algae 96-h EC50 values (mg/L).
Based on a SAR developed by Nabholz (1987).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
-1.0
162
195
227
260
292
325
357
390
422
454
487
519
552
584
617
649
682
714
747
779
812
844
877
909
941
974
1006
1039
1071
1104
1136
1169
1201
1234
1266
1299
1331
1363
1396
1428
1461
1493
1526
1558
1591
1623
1656
1688
1721
1753
-0.9
142
171
199
228
256
285
313
341
370
398
427
455
484
512
541
569
598
626
654
683
711
740
768
797
825
854
882
911
939
967
996
1024
1053
1081
1110
1138
1167
1195
1224
1252
1280
1309
1337
1366
1394
1423
1451
1480
1508
1537
-0.8
125
150
175
200
224
249
274
299
324
349
374
399
424
449
474
499
524
549
574
599
624
648
673
698
723
748
773
798
823
848
873
898
923
948
973
998
1023
1047
1072
1097
1122
1147
1172
1197
1222
1247
1272
1297
1322
1347
-0.7
109
131
153
175
197
219
240
262
284
306
328
350
372
393
415
437
459
481
503
525
546
568
590
612
634
656
678
700
721
743
765
787
809
831
853
874
896
918
940
962
984
1006
1027
1049
1071
1093
1115
1137
1159
1180
-0.6
96
115
134
153
172
192
211
230
249
268
287
307
326
345
364
383
402
422
441
460
479
498
517
536
556
575
594
613
632
651
671
690
709
728
747
766
786
805
824
843
862
881
901
920
939
958
977
996
1015
1035
Partition Coefficient (Kow)
-0.5
84
101
118
134
151
168
185
202
218
235
252
269
285
302
319
336
353
369
386
403
420
437
453
470
487
504
521
537
554
571
588
605
621
638
655
672
689
705
722
739
756
773
789
806
823
840
856
873
890
907
-0.4
74
88
103
118
132
147
162
177
191
206
221
236
250
265
280
294
309
324
339
353
368
383
397
412
427
442
456
471
486
500
515
530
545
559
574
589
604
618
633
648
662
677
692
707
721
736
751
765
780
795
-0.3
65
77
90
103
116
129
142
155
168
181
194
206
219
232
245
258
271
284
297
310
323
335
348
361
374
387
400
413
426
439
452
464
477
490
503
516
529
542
555
568
581
593
606
619
632
645
658
671
684
697
-0.2
57
68
79
90
102
113
124
136
147
158
170
181
192
204
215
226
237
249
260
271
283
294
305
317
328
339
351
362
373
384
396
407
418
430
441
452
464
475
486
498
509
520
531
543
554
565
577
588
599
611
-0.1
50
59
69
79
89
99
109
119
129
139
149
159
168
178
188
198
208
218
228
238
248
258
268
278
287
297
307
317
327
337
347
357
367
377
387
396
406
416
426
436
446
456
466
476
486
496
505
515
525
535
156
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
43
52
61
70
78
87
96
104
113
122
130
139
148
156
165
174
182
191
200
209
217
226
235
243
252
261
269
278
287
295
304
313
321
330
339
348
356
365
374
382
391
400
408
417
426
434
443
452
460
469
0.1
38
46
53
61
69
76
84
91
99
107
114
122
129
137
145
152
160
168
175
183
190
198
206
213
221
228
236
244
251
259
267
274
282
289
297
305
312
320
327
335
343
350
358
366
373
381
388
396
404
411
0.2
33
40
47
53
60
67
73
80
87
93
100
107
113
120
127
133
140
147
154
160
167
174
180
187
194
200
207
214
220
227
234
240
247
254
260
267
274
280
287
294
300
307
314
320
327
334
340
347
354
360
0.3
29
35
41
47
53
58
64
70
76
82
88
94
99
105
111
117
123
129
135
140
146
152
158
164
170
175
181
187
193
199
205
211
216
222
228
234
240
246
252
257
263
269
275
281
287
292
298
304
310
316
0.4
26
31
36
41
46
51
56
62
67
72
77
82
87
92
97
103
108
113
118
123
128
133
138
144
149
154
159
164
169
174
179
185
190
195
200
205
210
215
220
226
231
236
241
246
251
256
261
267
272
277
Partition Coefficient (Kow)
0.5
22
27
31
36
40
45
49
54
58
63
67
72
76
81
85
90
94
99
103
108
U2
117
121
126
130
135
139
144
148
153
157
162
166
171
175
180
184
189
193
198
202
207
211
216
220
225
229
234
238
243
0.6
20
24
28
32
35
39
43
47
51
55
59
63
67
71
75
79
83
87
91
95
98
102
106
110
114
118
122
126
130
134
138
142
146
150
154
158
162
165
169
173
177
181
185
189
193
197
201
205
209
213
0.7
17
21
24
28
31
35
38
41
45
48
52
55
59
62
66
69
73
76
79
83
86
90
93
97
100
104
107
110
114
117
121
124
128
131
135
138
142
145
148
152
155
159
162
166
169
173
176
180
183
186
0.8
15
18
21
24
27
30
33
36
39
42
45
48
51
54
57
61
64
67
70
73
76
79
82
85
88
91
94
97
100
103
106
109
112
115
118
121
124
127
130
133
136
139
142
145
148
151
154
157
160
163
0.9
13
16
19
21
24
27
29
32
34
37
40
42
45
48
50
53
56
58
61
64
66
69
72
74
77
80
82
85
88
90
93
95
98
101
103
106
109
111
114
117
119
122
125
127
130
133
135
138
141
143
157
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
12
14
16
19
21
23
26
28
30
33
35
37
40
42
44
46
49
51
53
56
58
60
63
65
67
70
72
74
77
79
81
84
86
88
91
93
95
98
100
102
105
107
109
112
114
116
119
121
123
126
1.1
10
12
14
16
18
20
22
24
26
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
73
75
77
79
82
84
86
88
90
92
94
96
98
100
102
104
106
108
110
1.2
9
11
13
14
16
18
20
21
23
25
27
29
30
32
34
36
38
39
41
43
45
46
48
50
52
54
55
57
59
61
63
64
66
68
70
71
73
75
77
79
80
82
84
86
88
89
91
93
95
96
1.3
8
9
11
13
14
16
17
19
20
22
23
25
27
28
30
31
33
34
36
38
39
41
42
44
45
47
49
50
52
53
55
56
58
59
61
63
64
66
67
69
70
72
74
75
77
78
80
81
83
85
1.4
7
8
10
11
12
14
15
16
18
19
21
22
23
25
26
27
29
30
32
33
34
' 36
37
38
40
41
43
44
45
47
48
49
51
52
54
55
56
58
59
60
62
63
64
66
67
69
70
71
73
74
Partition Coefficient (Kow)
1.5
6
7
8
10
11
12
13
14
16
17
18
19
20
22
23
24
25
26
28
29
30
31
32
34
35
36
37
38
40
41
42
43
44
46
47
48
49
51
52
53
54
55
57
58
59
60
61
63
64
65
1.6
5
6
7
8
9
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
50
51
52
53
54
55
56
57
1.7
5
6
6
7
8
9
10
11
12
13
14
15
16
17
18
18
19
20
21
22
23
24
25
26
27
28
29
30
30
31
32
33
34
35
36
37
38
39
40
41
42
43
43
44
45
46
47
48
49
50
1.8
4
5
6
6
7
8
9
10
11
11
12
13
14
15
15
16
17
18
19
19
20
21
22
23
23
24
25
26
27
28
28
29
30
31
32
32
33
34
35
36
36
37
38
39
40
40
41
42
43
44
1.9
4
4
5
6
6
7
8
9
9
10
11
11
12
13
13
14
15
16
16
17
18
18
19
20
21
21
22
23
23
24
25
26
26
27
28
28
29
30
31
31
32
33
33
34
35
35
36
37
38
38
158
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
3.1
3.7
4.4
5.0
5.6
6.2
6.8
7.5
8.1
8.7
9.3
10.0
10.6
11.2
11.8
12.4
13.1
13.7
14.3
14.9
15.6
16.2.
16.8
17.4
18.0
18.7
19.3
19.9
20.5
21.2
21.8
22.4
23.0
23.6
24.3
24.9
25.5
26.1
26.8
27.4
28.0
28.6
29.2
29.9
30.5
31.1
31.7
32.4
33.0
33.6
2.1
2.7
3.3
3.8
4.4
4.9
5.5
6.0
6.5
7.1
7.6
8.2
8.7
9.3
9.8
10.4
10.9
11.5
12.0
12.5
13.1
13.6
14.2
14.7
15.3
15.8
16.4
16.9
17.5
18.0
18.5
19.1
19.6
20.2
20.7
21.3
21.8
22.4
22.9
23.4
24.0
24.5
25.1
25.6
26.2
26.7
27.3
27.8
28.4
28.9
29.4
2.2
2.4
2.9
3.3
3.8
4.3
4.8
5.3
5.7
6.2
6.7
7.2
7.6
8.1
8.6
9.1
9.6
10.0
10.5
11.0
11.5
11.9
12.4
12.9
13.4
13.9
14.3
14.8
15.3
15.8
16.3
16.7
17.2
17.7
18.2
18.6
19.1
19.6
20.1
20.6
21.0
21.5
22.0
22.5
22.9
23.4
23.9
24.4
24.9
25.3
25.8
2.3
2.1
2.5
2.9
3.4
3.8
4.2
4.6
5.0
5.4
5.9
6.3
6.7
7.1
7.5
8.0
8.4
8.8
9.2
9.6
10.1
10.5
10.9
11.3
11.7
12.1
12.6
13.0
13.4
13.8
14.2
14.7
15.1
15.5
15.9
16.3
16.8
17.2
17.6
18.0
18.4
18.9
19.3
19.7
20.1
20.5
20.9
21.4
21.8
22.2
22.6
2.4
1.8
2.2
2.6
2.9
3.3
3.7
4.0
4.4
4.8
5.1
5.5
5.9
6.2
6.6
7.0
7.3
7.7
8.1
8.4
8.8
9.2
9.5
9.9
10.3
10.6
11.0
11.4
11.8
12.1
12.5
12.9
13.2
13.6
14.0
14.3
14.7
15.1
15.4
15.8
16.2
16.5
16.9
17.3
17.6
18.0
18.4
18.7
19.1
19.5
19.8
Partition Coefficient (Kow)
2.5
1.6
1.9
2.3
2.6
2.9
3.2
3.5
3.9
4.2
4.5
4.8
5.1
5.5
5.8
6.1
6.4
6.8
7.1
7.4
7.7
8.0
8.4
8.7
9.0
9.3
9.7
10.0
10.3
10.6
10.9
11.3
11.6
11.9
12.2
12.6
12.9
13.2
13.5
13.8
14.2
14.5
14.8
15.1
15.4
15.8
16.1
16.4
16.7
17.1
17.4
2.6
1.4
1.7
2.0
2.3
2.5
2.8
3.1
3.4
3.7
3.9
4.2
4.5
4.8
5.1
5.4
5.6
5.9
6.2
6.5
6.8
7.1
7.3
7.6
7.9
8.2
8.5
8.7
9.0
9.3
9.6
9.9
10.2
10.4
10.7
11.0
11.3
11.6
11.8
12.1
12.4
12.7
13.0
13.3
13.5
13.8
14.1
14.4
14.7
15.0
15.2
2.7
1.2
1.5
1.7
2.0
2.2
2.5
2.7
3.0
3.2
3.5
3.7
4.0
4.2
4.5
4.7
4.9
5.2
5.4
5.7
5.9
6.2
6.4
6.7
6.9
7.2
7.4
7.7
7.9
8.2
8.4
8.7
8.9
9.1
9.4
9.6
9.9
10.1
10.4
10.6
10.9
11.1
11.4
11.6
11.9
12.1
12.4
12.6
12.9
13.1
13.4
2.8
1.1
1.3
1.5
1.7
2.0
2.2
2.4
2.6
2.8
3.0
3.3
3.5
3.7
3.9
4.1
4.3
4.6
4.8
5.0
5.2
5.4
5.6
5.9
6.1
6.3
6.5
6.7
6.9
7.2
7.4
7.6
7.8
8.0
8.2
8.5
8.7
8.9
9.1
9.3
9.5
9.8
10.0
10.2
10.4
10.6
10.8
11.1
11.3
11.5
11.7
2.9
0.9
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.8
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.6
6.8
7.0
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
159
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition
3.0
0.83
1.00
1.17
1.33
1.50
1.66
1.83
2.00
2.16
2.33
2.50
2.66
2.83
3.00
3.16
3.33
3.50
3.66
3.83
4.00
4.16
4.33
4.50
4.66
4.83
4.99
5.16
5.33
5.49
5.66
5.83
5.99
6.16
6.33
6.49
6.66
6.83
6.99
7.16
7.33
7.49
7.66
7.83
7.99
8cl6
8.32
8.49
8.66
8.82
8.99
3.1
0.73
0.88
1.02
1.17
1.31
1.46
1.61
1.75
1.90
2.04
2.19
2.33
2.48
2.63
2.77
2.92
3o06
3.21
3.36
3.50
3.65
3.79
3.94
4.09
4.23
4.38
4.52
4.67
4.82
4.96
5.11
5.25
5.40
5.55
5.69
5.84
5.98
6.13
6.28
6.42
6.57
6.71
6.86
7.00
7.15
7.30
7.44
7.59
7.73
7.88
3.2
0.64
0.77
0.90
1.02
1.15
1.28
1.41
1.53
1.66
1.79
1.92
2.05
2.17
2.30
2.43
2.56
2.69
2.81
2.94
3.07
3.20
3.33
3.45
3.58
3.71
3.84
3.97
4.09
4.22
4.35
4.48
4.60
4.73
4.86
4.99
5.12
5.24
5.37
5.50
5.63
5.76
5.88
6.01
6.14
6.27
6.40
6.52
6.65
6.78
6.91
3.3
0.56
0.67
0.78
0.90
1.01
1.12
1.23
1.35
1.46
1.57
1.68
1.79
1.91
2.02
2.13
2.24
2.35
2o47
2.58
2.69
2.80
2.91
3.03
3.14
3.25
3.36
3.48
3.59
3.70
3.81
3.92
4.04
4 = 15
4.26
4.37
4.48
4.60
4.71
4.82
4.93
5.05
5.16
5.27
5.38
5.49
5.61
5.72
5.83
5.94
6.05
3.4
0.49
0.59
0.69
0.79
0.88
0.98
1.08
1.18
1.28
1.38
1.47
1.57
1.67
1.77
1.87
1.97
2.06
2.16
2.26
2.36
2.46
2.55
2.65
2.75
2.85
2.95
3.05
3.14
3.24
3.34
3.44
3.54
3.64
3.73
3.83
3.93
4.03
4.13
4.23
4.32
4.42
4.52
4.62
4.72
4.82
4.91
5.01
5.11
5.21
5.31
3.5
0.43
0.52
0.60
0.69
0.78
0.86
0.95
1.03
1.12
1.21
1.29
1.38
1.46
1.55
1.64
1.72
1.81
1.89
1.98
2.07
2.15
2.24
2.33
2.41
2.50
2.58
2.67
2.76
2.84
2.93
3.01
3.10
3.19
3.27
3.36
3.45
3.53
3.62
3.70
3.79
3.88
3.96
4.05
4.13
4.22
4.31
4.39
4.48
4.56
4.65
3.6
0.38
0.45
0.53
0.60
0.68
0.75
0.83
0.91
0.98
1.06
1.13
1.21
1.28
1.36
1.43
1.51
1.59
1.66
1.74
1.81
1.89
1.96
2.04
2.11
2.19
2.26
2.34
2.42
2.49
2.57
2.64
2.72
2.79
2.87
2.94
3.02
3.10
3.17
3.25
3.32
3.40
3.47
3.55
3.62
3.70
3.77
3.85
3.93
4.00
4.08
Coefficient
3.7
0.33
0.40
0.46
0.53
0.60
0.66
0.73
0.79
0.86
0.93
0.99
1.06
1.12
1.19
1.26
1.32
1.39
1.46
1.52
1.59
1.65
1.72
1.79
1.85
1.92
1.99
2.05
2.12
2.18
2.25
2.32
2.38
2.45
2.51
2.58
2.65
2.71
2.78
2.85
2.91
2.98
3.04
3.11
3.18
3.24
3.31
3.37
3.44
3.51
3.57
3.8
0.29
0.35
0.41
0.46
0.52
0.58
0.64
0.70
0.75
0.81
0.87
0.93
0.99
1.04
1.10
1.16
1.22
1.28
1.33
1.39
1.45
1.51
1.57
1.62
1.68
1.74
1.80
1.86
1.91
1.97
2.03
2.09
2.15
2.20
2.26
2.32
2.38
2.44
2.49
2.55
2.61
2.67
2.73
2.78
2.84
2.90
2.96
3.02
3.07
3.13
(Kow)
3.9
0.25
0.31
0.36
0.41
0.46
0.51
0.56
0.61
0.66
0.71
0.76
0.81
0.86
0.92
0.97
1.02
1.07
1.12
1.17
1.22
1.27
1.32
1.37
1.42
1.47
1.53
1.58
1.63
1.68
1.73
1.78
1.83
1.88
1.93
1.98
2.03
2.08
2.14
2.19
2.24
2.29
2.34
2.39
2.44
2.49
2.54
2.59
2.64
2.69
2.75
160
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250.
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
2.
2.
.0
22
27
31
36
40
45
49
53
58
62
67
71
76
80
85
89
94
98
02
07
11
16
20
25
29
34
38
43
47
51
56
60
65
69
74
78
83
87
92
96
00
05
09
14
18
23
27
32
36
41
4.1
0.20
0.23
0.27
0.31
0.35
0.39
0.43
0.47
0.51
0.55
0.59
0.62
0.66
0.70
0.74
0.78
0.82
0.86
0.90
0.94
0.98
1.02
1.05
1.09
1.13
1.17
1.21
1.25
1.29
1.33
1.37
1.41
1.44
1.48
1.52
1.56
1.60
1.64
1.68
1.72
1.76
1.80
1.84
1.87
1.91
1.95
1.99
2.03
2.07
2.11
4.2
0.17
0.21
0.24
0.27
0.31
0.34
0.38
0.41
0.44
0.48
0.51
0.55
0.58
0.62
0.65
0.68
0.72
0.75
0.79
0.82
0.86
0.89
0.92
0.96
0.99
1.03
1.06
1.10
1.13
1.16
1.20
1.23
1.27
1.30
1.33
1.37
1.40
1.44
1.47
1.51
1.54
1.57
1.61
1.64
1.68
1.71
1.75
1.78
1.81
1.85
4.3
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.36
0.39
0.42
0.45
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.69
0.72
0.75
0.78
0.81
0.84
0.87
0.90
0.93
0.96
0.99
1.02
1.05
1.08
1.11
1.14
1.17
1.20
1.23
1.26
1.29
1.32
1.35
1.38
1.41
1.44
1.47
1.50
1.53
1.56
1.59
1.62
4.4
0.13
0.16
0.18
0.21
0.24
0.26
0.29
0.32
0.34
0.37
0.39
0.42
0.45
0.47
0.50
0.53
0.55
0.58
0.60
0.63
0.66
0.68
0.71
0.74
0.76
0.79
0.82
0.84
0.87
0.89
0.92
0.95
0.97
1.00
1.03
1.05
1.08
1.10
1.13
1.16
1.18
1.21
1.24
1.26
1.29
1.31
1.34
1.37
1.39
1.42
Partition Coefficient (Kow)
4.5
0.12
0.14
0.16
0.18
0.21
0.23
0.25
0.28
0.30
0.32
0.35
0.37
0.39
0.41
0.44
0.46
0.48
0.51
0.53
0.55
0.58
0.60
0.62
0.65
0.67
0.69
0.71
0.74
0.76
0.78
0.81
0.83
0.85
0.88
0.90
0.92
0.95
0.97
0.99
1.01
1.04
1.06
1.08
1.11
1.13
1.15
1.18
1.20
1.22
1.24
4.6
0.10
0.12
0.14
0.16
0.18
0.20
0.22
0.24
0.26
0.28
0.30
0.32
0.34
0.36
0.38
0.40
0.42
0.44
0.46
0.48
0.51
0.53
0.55
0.57
0.59
0.61
0.63
0.65
0.67
0.69
0.71
0.73
0.75
0.77
0.79
0.81
0.83
0.85
0.87
0.89
0.91
0.93
0.95
0.97
0.99
1.01
1.03
1.05
1.07
1.09
4.7
0.09
0.11
0.12
0.14
0.16
0.18
0.19
0.21
0.23
0.25
0.27
0.28
0.30
0.32
0.34
0.35
0.37
0.39
0.41
0.42
0.44
0.46
0.48
0.50
0.51
0.53
0.55
0.57
0.58
0.60
0.62
0.64
0.66
0.67
0.69
0.71
0.73
0.74
0.76
0.78
0.80
0.81
0.83
0.85
0.87
0.89
0.90
0.92
0.94
0.96
4.8
0.08
0.09
0.11
0.12
0.14
0.16
0.17
0.19
0.20
0.22
0.23
0.25
0.26
0.28
0.29
0.31
0.33
0.34
0.36
0.37
0.39
0.40
0.42
0.43
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.57
0.59
0.61
0.62
0.64
0.65
0.67
0.68
0.70
0.71
0.73
0.74
0.76
0.78
0.79
0.81
0.82
0.84
4.9
0.07
0.08
0.10
0.11
0.12
0.14
0.15
0.16
0.18
0.19
0.20
0.22
0.23
0.24
0.26
0.27
0.29
0.30
0.31
0.33
0.34
0.35
0.37
0.38
0.39
0.41
0.42
0.44
0.45
0.46
0.48
0.49
0.50
0.52
0.53
0.54
0.56
0.57
0.58
0.60
0.61
0.63
0.64
0.65
0.67
0.68
0.69
0.71
0.72
0.73
161
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
5
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
.0
060
072
083
095
107
119
131
143
155
167
179
191
203
215
227
238
250
262
274
286
298
310
322
334
346
358
370
382
393
405
417
429
441
453
465
477
489
501
513
525
537
548
560
572
584
596
608
620
632
644
5.1
0.052
0.063
0.073
0.084
0.094
0.105
0.115
0.125
0.136
0.146
0.157
0.167
0.178
0.188
0.199
0.209
0.219
0.230
0.240
0.251
0.261
0.272
0.282
0.293
0.303
0.314
0.324
0.334
0.345
0.355
0.366
0.376
0.387
0.397
0.408
0.418
0.428
0.439
0.449
0.460
0.470
0.481
0.491
0.502
0.512
0.523
0.533
0.543
0.554
0.564
5.2
0.046
0.055
0.064
0.073
0.082
0.092
0.101
0.110
0.119
0.128
0.137
0.147
0.156
0.165
0.174
0.183
0.192
0.202
0.211
0.220
0.229
0.238
0.247
0.256
0.266
0.275
0.284
0.293
0.302
0.311
0.321
0.330
0.339
0.348
0.357
0.366
0.376
0.385
0.394
0.403
0.412
0.421
0.431
0.440
0.449
0.458
0.467
0.476
0.485
0.495
5.3
0.040
0.048
0.056
0.064
0.072
0.080
0.088
0.096
0.104
0.112
0.120
0.128
0.136
0.145
0;153
0.161
0.169
0.177
0.185
0.193
0.201
0.209
0.217
0.225
0.233
0.241
0.249
0.257
0.265
0.273
0.281
0.289
0.297
0.305
0.313
0.321
0.329
0.337
0.345
0.353
0.361
0.369
0.377
0.385
0.393
0.401
0.409
0.417
0.426
0.434
5.4
0.035
0.042
0.049
0.056
0.063
0.070
0.077
0.084
0.091
0.099
0.106
0.113
0.120
0.127
0.134
0.141
0.148
0.155
0.162
0.169
0.176
0.183
0.190
0.197
0.204
0.211
0.218
0.225
0.232
0.239
0.246
0.253
0.260
0.267
0.274
0.281
0.289
0.296
0.303
0.310
0.317
0.324
0.331
0.338
0.345
0.352
0.359
0.366
0.373
0.380
5.5
0.031
0.037
0.043
0.049
0.056
0.062
0.068
0.074
0.080
0.086
0.093
0.099
0.105
0.111
0.117
0.123
0.130
0.136
0.142
0.148
0.154
0.160
0.167
0.173
0.179
0.185
0.191
0.197
0.204
0.210
0.216
0.222
0.228
0.234
0.241
0.247
0.253
0.259
0.265
0.271
0.278
0.284
0.290
0.296
0.302
0.308
0.315
0.321
0.327
0.333
5.6
0.027
0.032
0.038
0.043
0.049
0.054
0.059
0.065
0.070
0.076
0.081
0.087
0.092
0.097
0.103
0.108
0.114
0.119
0.124
0.130
0.135
0.141
0.146
0.151
0.157
0.162
0.168
0.173
0.178
0.184
0.189
0.195
0.200
0.205
0.211
0.216
0.222
0.227
0.232
0.238
0.243
0.249
0.254
0.260
0.265
0.270
0.276
0.281
0.287
0.292
5.7
0.024
0.028
0.033
0.038
0.043
0.047
0.052
0.057
0.062
0.066
0.071
0.076
0.081
0.085
0.090
0.095
0.100
0.104
0.109
0.114
0.118
0.123
0.128
0.133
0.137
0.142
0.147
0.152
0.156
0.161
0.166
0.171
0.175
0.180
0.185
0.190
0.194
0.199
0.204
0.208
0.213
0.218
0.223
0.227
0.232
0.237
0.242
0.246
0.251
0.256
5.8
0.021
0.025
0.029
0.033
0.037
0.042
0.046
0.050
0.054
0.058
0.062
0.066
0.071
0.075
0.079
0.083
0.087
0.091
0.096
0.100
0.104
0.108
0.112
0.116
0.120
0.125
0.129
0.133
0.137
0.141
0.145
0.150
0.154
0.158
0.162
0.166
0.170
0.174
0.179
0.183
0.187
0.191
0.195
0.199
0.204
0.208
0.212
0.216
0.220
0.224
5.9
0.018
0.022
0.025
0.029
0.033
0.036
0.040
0.044
0.047
0.051
0.055
0.058
0.062
0.066
0.069
0.073
0.076
0.080
0.084
0.087
0.091
0.095
0.098
0.102
0.106
0.109
0.113
0.116
0.120
0.124
0.127
0.131
0.135
0.138
0.142
0.146
0.149
0.153
0.157
0.160
0.164
0.167
0.171
0.175
0.178
0.182
0.186
0.189
0.193
0.197
162
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
6.0 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9
0.016 0.014 0.012 0.011 0.009 0.008 0.007 0.006 0.006 0.005
0.019 0.017 0.015 0.013 0.011 0.010 0.009 0.008 0.007 0.006
0.022 0.020 0.017 0.015 0.013 0.012 0.010 0.009 0.008 0.007
0.026 0.022 0.020 0.017 0.015 0.013 0.012 0.010 0.009 0.008
0.029 0.025 0.022 0.019 0.017 0.015 0.013 0.011 0.010 0.009
0.032 0.028 0.025 0.021 0.019 0.017 0.014 0.013 0.011 0.010
0.035 0.031 0.027 0.024 0.021 0.018 0.016 0.014 0.012 0.011
0.038 0.034 0.029 0.026 0.023 0.020 0.017 0.015 0.013 0.012
0.041 0.036 0.032 0.028 0.024 0.021 0.019 0.016 0.014 0.013
0.045 0.039 0.034 0.030 0.026 0.023 0.020 0.018 0.016 0.014
0.048 0.042 0.037 0.032 0.028 0.025 0.022 0.019 0.017 0.015
0.051 0.045 0.039 0.034 0.030 0.026 0.023 0.020 0.018 0.016
0.054 0.048 0.042 0.037 0.032 0.028 0.025 0.022 0.019 0.017
0.057 0.050 0.044 0.039 0.034 0.030 0.026 0.023 0.020 0.018
0.061 0.053 0.047 0.041 0.036 0.031 0.027 0.024 0.021 0.019
0.064 0.056 0.049 0.043 0.038 0.033 0.029 0.025 0.022 0.019
0.067 0.059 0.051 0.045 0.040 0.035 0.030 0.027 0.023 0.020
0.070 0.062 0.054 0.047 0.041 0.036 0.032 0.028 0.024 0.021
0.073 0.064 0.056 0.049 0.043 0.038 0.033 0.029 0.026 0.022
0.077 0.067 0.059 0.052 0.045 0.040 0.035 0.030 0.027 0.023
0.080 0.070 0.061 0.054 0.047 0.041 0.036 0.032 0.028 0.024
0.083 0.073 0.064 0.056 0.049 0.043 0.038 0.033 0.029 0.025"
0.086 0.076 0.066 0.058 0.051 0.045-0-^039 0.034 0.030 0.026
0.089 0.078 0.069 0.060 0.053 0.046 0.041 0.036 0.031 0.027
0.093 0.081 0.071 0.062 0.055 0.048 0.042 0.037 0.032 0.028
0.096 0.084 0.074 0.064 0.056 0.050 0.043 0.038 0.033 0.029
0.099 0.087 0.076 0.067 0.058 0.051 0.045 0.039 0.034 0.030
0.102 0.089 0.078 0.069 0.060 0.053 0.046 0.041 0.036 0.031
0.105 0.092 0.081 0.071 0.062 0.054 0.048 0.042 0.037 0.032
0.108 0.095 0.083 0.073 0.064 0.056 0.049 0.043 0.038 0.033
0.112 0.098 0.086 0.075 0.066 0.058 0.051 0.044 0.039 0.034
0.115 0.101 0.088 0.077 0.068 0.059 0.052 0.046 0.040 0.035
0.118 0.103 0.091 0.079 0.070 0.061 0.054 0.047 0.041 0.036
0.121 0.106 0.093 0.082 0.072 0.063 0.055 0.048 0.042 0.037
0.124 0.109 0.096 0.084 0.073 0.064 0.056 0.049 0.043 0.038
0.128 0.112 0.098 0.086 0.075 0.066 0.058 0.051 0.044 0.039
0.131 0.115 0.101 0.088 0.077 0.068 0.059 0.052 0.046 0.040
0.134 0.117 0.103 0.090 0.079 0.069 0.061 0.053 0.047 0.041
0.137 0.120 0.105 0.092 0.081 0.071 0.062 0.055 0.048 0.042
0.140 0.123 0.108 0.095 0.083 0.073 0.064 0.056 0.049 0.043
0.144 0.126 0.110 0.097 0.085 0.074 0.065 0.057 0.050 0.044
0.147 0.129 0.113 0.099 0.087 0.076 0.067 0.058 0.051 0.045
0.150 0.131 0.115 0.101 0.089 0.078 0.068 0.060 0.052 0.046
0.153 0.134 0.118 0.103 0.090 0.079 0.069 0.061 0.053 0.047
0.156 0.137 0.120 0.105 0.092 0.081 0.071 0.062 0.054 0.048
0.160 0.140 0.123 0.107 0.094 0.083 0.072 0.063 0.056 0.049
0.163 0.143 0.125 0.110 0.096 0.084 0.074 0.065 0.057 0.050
0.166 0.145 0.127 0.112 0.098 0.086 0.075 0.066 0.058 0.051
0.169 0.148 0.130 0.114 0.100 0.087 0.077 0.067 0.059 0.052
0.172 0.151 0.132 0.116 0.102 0.089 0.078 0.068 0.060 0.053
163
-------
Table 38. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
7.0
.0043
.0051
.0060
.0068
.0077
.0085
.0094
.0102
.0111
.0120
.0128
.0137
.0145
.0154
.0162
.0171
.0179
.0188
.0196
.0205
.0213
.0222
.0231
.0239
.0248
.0256
.0265
.0273
.0282
.0290
.0299
.0307
.0316
.0324
.0333
.0342
.0350
.0359
.0367
.0376
.0384
.0393
.0401
.0410
.0418
.0427
.0435
.0444
.0453
.0461
7.1
.0037
.0045
.0052
.0060
.0067
.0075
.0082
.0090
.0097
.0105
.0112
.0120
.0127
.0135
.0142
.0150
.0157
.0165
.0172
.0180
.0187
.0195
.0202
.0210
.0217
.0225
.0232
.0239
.0247
.0254
.0262
.0269
.0277
.0284
.0292
.0299
.0307
.0314
.0322
.0329
.0337
.0344
.0352
.0359
.0367
.0374
.0382
.0389
.0397
.0404
7.2
.0033
.0039
.0046
.0052
.0059
.0066
.0072
.0079
.0085
.0092
.0098
.0105
.0112
.0118
.0125
.0131
.0138
.0144
.0151
.0157
.0164
.0171
.0177
.0184
.0190
.0197
.0203
.0210
.0216
.0223
.0230
.0236
.0243
.0249
.0256
.0262
.0269
.0276
.0282
.0289
.0295
.0302
.0308
.0315
.0321
.0328
.0335
.0341
.0348
.0354
7.3
.0029
.0034
.0040
.0046
.0052
.0057
.0063
.0069
.0075
.0080
.0086
.0092
.0098
.0103
.0109
.0115
.0121
.0126
.0132
.0138
.0144
.0149
.0155
.0161
.0167
.0172
.0178
.0184
.0190
.0195
.0201
.0207
.0213
.0218
.0224
.0230
.0236
.0241
.0247
.0253
.0259
.0264
.0270
.0276
.0282
.0287
.0293
.0299
.0305
.0310
7.4
e
0025
0030
0035
0040
0045
0050
0055
0060
0066
0071
0076
0081
0086
0091
0096
0101
0106
0111
0116
0121
0126
0131
0136
0141-
0146
0151
0156
0161
0166
0171
0176
0181
0186
0192
0197
0202
0207
0212
0217
0222
0227
0232
0237
0242
0247
0252
0257
0262
0267
0272
Partition Coefficient (Kow)
7.5
.0022
.0027
.0031
.0035
.0040
.0044
.0049
.0053
.0057
.0062
.0066
.0071
.0075
.0080
.0084
.0088
.0093
.0097
.0102
.0106
.0110
.0115
.0119
.0124
.0128
.0133
.0137
.0141
.0146
.0150
.0155
.0159
.0163
.0168
.0172
.0177
.0181
.0186
.0190
.0194
.0199
.0203
.0208
.0212
.0216
.0221
.0225
.0230
.0234
.0239
7.6
.0019
.0023
.0027
.0031
.0035
.0039
.0043
.0046
.0050
.0054
.0058
.0062
.0066
.0070
.0074
.0077
.0081
.0085
.0089
.0093
.0097
.0101
.0105
.0108
.0112
.0116
.0120
.0124
.0128
.0132
.0136
.0139
.0143
.0147
.0151
.0155
.0159
.0163
.0166
.0170
.0174
.0178
.0182
.0186
.0190
.0194
.0197
.0201
.0205
.0209
7.7
.0017
.0020
.0024
.0027
.0031
.0034
.0037
.0041
.0044
.0048
.0051
.0054
.0058
.0061
.0064
.0068
.0071
.0075
.0078
.0081
.0085
.0088
.0092
.0095
.0098
.0102
.0105
.0109
.0112
.0115
.0119
.0122
.0126
.0129
.0132
.0136
.0139
.0143
.0146
.0149
.0153
.0156
.0159
.0163
.0166
.0170
.0173
.0176
.0180
.0183
7.8
.0015
.0018
.0021
.0024
.0027
.0030
.0033
.0036
.0039
.0042
.0045
.0048
.0051
.0054
.0057
.0059
.0062
.0065
.0068
.0071
.0074
.0077
.0080
.0083
.0086
.0089
.0092
.0095
.0098
.0101
.0104
.0107
.0110
.0113
.0116
.0119
.0122
.0125
.0128
.0131
.0134
.0137
.0140
.0143
.0146
.0149
.0152
.0155
.0158
.0161
7.9
.0013
.0016
.0018
.0021
.0023
.0026
.0029
.0031
.0034
.0036
.0039
.0042
.0044
.0047
.0050
.0052
.0055
.0057
.0060
.0063
.0065
.0068
.0070
.0073
.0076
.0078
.0081
.0083
.0086
.0089
.0091
.0094
.0096
.0099
.0102
.0104
.0107
.0109
.0112
.0115
.0117
.0120
.0123
.0125
.0128
.0130
.0133
.0136
.0138
.0141
164
-------
Table 39. List of Benzotriazoles used by Nabholz to develop the
Freshwater Green Algae 96-h EC50 and EC10 SARs for
growth.
96-h EC50 96-h EC10 log
BENZOTRIAZOLE (mg/L) (mg/L) Kow
Benzotriazole 15.4 1.75 1.448
5-butylbenzotriazole 1.18 0.16 3.684
165
-------
166
-------
CARBAMATES
SEA URCHIN, 48-h NEC (Early Development)
ESTIMATED TOXICITY: We developed the 48-h NEC (no effect
concentration) values for early development presented in Table 40
from the SAR reported by Nabholz and Johnson (1987) which was
based on the data reported by Cornman (1950). To find the
estimated toxicity of a compound, locate the appropriate log Kow
value and then read down the column to the appropriate molecular
weight. The SAR developed by Nabholz and Johnson is:
log 48-h NEC - 3.5099 - 0.7174 log Kow
48-h NEC is in micromoles per liter; N=35; Coefficient of
Determination (R2)=0.62
APPLICATION:
This SAR may be used to estimate toxicity for the following
carbamates with log Kow's up to 4.5
1. Alkyl esters of carbamic acid
2. N-alkyl or aryl substitutes on ethyl carbamate
3. Bis(ethylcarbamates) joined at -NRN- by alkyl or
aryl groups.
4. Bis- and tris- carbamates esterified on a
single phenyl ring.
5. Thiocarbamates
OTHER APPLICATIONS:
This SAR may be used for similar substituted carbamates
with 1og Kow up to 4.5
LIMITATIONS:
This SAR does not apply to carbamates with log Kow's
greater than 4.5 since reported data show no adverse effects in a
saturated solution. The following classes of carbamates are more
toxic than predicted by the SAR using Kow alone:
1. meta-phenylene bis (ethyl carbamates)- 200X
2. N-methyl-ortho phenyl biscarbamates - 1000X
3. N-methyl-para phenyl biscarbamates - 400X
4. N,N-dimethyl-l,2,3-phenyl tris carbamates- 400X
167
-------
REFERENCES:
Nabholz JV and D Johnson. 1987. Environmental Effects of
Carbamates on Sea Urchins. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency, 20460-0001.
Cornman I. 1950. Inhibition of sea-urchin egg cleavage by a
series of substituted carbamates. Journal of the Natural Cancer
Institute 50:1123-1138.
168
-------
Table 40. Carbamates: Sea Urchin 48-h NEC values (mg/L).
Based on a SAR developed by Nabholz and Johnson (1986)
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
-1.1
844
1013
1181
1350
1519
1688
1856
2025
2194
2363
2532
2700
2869
3038
3207
3375
3544
3713
3882
4051
4219
4388
4557
4726
4894
5063
5232
5401
5569
5738
5907
6076
6245
6413
6582
6751
6920
7088
7257
7426
7595
7764
7932
8101
8270
8439
8607
8776
8945
9114
-0.9
715
858
1002
1145
1288
1431
1574
1717
1860
2003
2146
2289
2432
2575
2718
2861
3005
3148
3291
3434
3577
3720
3863
4006
4149
4292
4435
4578
4721
4865
5008
5151
5294
5437
5580
5723
5866
6009
6152
6295
6438
6581
6724
6868
7011
7154
7297
7440
7583
7726
-0.8
606
728
849
970
1092
1213
1334
1455
1577
1698
1819
1941
2062
2183
2304
2426
2547
2668
2790
2911
3032
3154
3275
3396
3517
3639
3760
3881
4003
4124
4245
4366
4488
4609
4730
4852
4973
5094
5215
5337
5458
5579
5701
5822
5943
6064
6186
6307
6428
6550
-0.7
514
617
720
823
925
1028
1131
1234
1337
1439
1542
1645
1748
1851
1954
2056
2159
2262
2365
2468
2571
2673
2776
2879
2982
3085
3187
3290
3393
3496
3599
3702
3804
3907
4010
4113
4216
4318
4421
4524
4627
4730
4833
4935
5038
5141
5244
5347
5449
5552
-0.6
436
523
610
697
784
872
959
1046
1133
1220
1307
1395
1482
1569
1656
1743
1830
1918
2005
2092
2179
2266
2353
2441
2528
2615
2702
2789
2876
2964
3051
3138
3225
3312
3399
3487
3574
3661
3748
3835
3922
4010
4097
4184
4271
4358
4445
4533
4620
4707
Partition Coefficient (Kow)
-0.5
369
443
517
591
665
739
813
887
961
1034
1108
1182
1256
1330
1404
1478
1552
1626
1700
1773
1847
1921
1995
2069
2143
2217
2291
2365
2438
2512
2586
2660
2734
2808
2882
2956
3030
3103
3177
3251
3325
3399
3473
3547
3621
3695
3769
3842
3916
3990
-0.4
313
376
438
501
564
626
689
752
814
877
940
1002
1065
1128
1190
1253
1315
1378
1441
1503
1566
1629
1691
1754
1817
1879
1942
2005
2067
2130
2192
2255
2318
2380
2443
2506
2568
2631
2694
2756
2819
2881
2944
3007
3069
3132
3195
3257
3320
3383
-0.3
266
319
372
425
478
531
584
637
690
743
797
850
903
956
1009
1062
1115
1168
1221
1274
1328
1381
1434
1487
1540
1593
1646
1699
1752
1806
1859
1912
1965
2018
2071
2124
2177
2230
2283
2337
2390
2443
2496
2549
2602
2655
2708
2761
2814
2868
-0.2
225
270
315
360
405
450
495
540
585
630
675
720
765
810
855
900
945
990
1035
1080
1125
1170
1215
1260
1306
1351
1396
1441
1486
1531
1576
1621
1666
1711
1756
1801
1846
1891
1936
1981
2026
2071
2116
2161
2206
2251
2296
2341
2386
2431
-0.1
191
229
267
305
343
382
420
458
496
534
572
611
649
687
725
763
801
840
878
916
954
992
1030
1069
1107
1145
1183
1221
1259
1298
1336
1374
1412
1450
1488
1527
1565
1603
1641
1679
1717
1755
1794
1832
1870
1908
1946
1984
2023
2061
169
-------
Table 40 Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
162
194
226
259
291
324
356
388
421
453
485
518
550
582
615
647
679
712
744
776
809
841
874
906
938
971
1003
1035
1068
1100
1132
1165
1197
1229
1262
1294
1326
1359
1391
1423
1456
1488
1521
1553
1585
1618
1650
1682
1715
1747
0.1
137
165
192
219
247
274
302
329
357
384
411
439
466
494
521
549
576
603
631
658
686
713
740
768
795
823
850
878
905
932
960
987
1015
1042
1070
1097
1124
1152
1179
1207
1234
1262
1289
1316
1344
1371
1399
1426
1454
1481
0.2
116
139
163
186
209
232
256
279
302
325
349
372
395
418
442
465
488
511
535
558
581
604
628
651
674
697
721
744
767
790
814
837
860
883
907
930
953
976
1000
1023
1046
1069
1093
1116
1139
1162
1186
1209
1232
1255
0.3
99
118
138
158
177
197
217
237
256
276
296
315
335
355
374
394
414
434
453
473
493
512
532
552
572
591
611
631
650
670
690
710
729
749
769
788
808
828
848
867
887
907
926
946
966
985
1005
1025
1045
1064
0.4
84
100
117
134
150
167
184
201
217
234
251
267
284
301
317
334
351
368
384
401
418
434
451
468
485
501
518
535
551
568
585
602
618
635
652
668
685
702
718
735
752
769
785
802
819
835
852
869
886
902
Partition Coefficient (Kow)
0.5
71
85
99
113
127
142
156
170
184
198
212
227
241
255
269
283
297
312
326
340
354
368
382
397
411
425
439
453
467
482
496
510
524
538
552
567
581
595
609
623
637
652
666
680
694
708
722
737
751
765
0.6
60
72
84
96
108
120
132
144
156
168
180
192
204
216
228
240
252
264
276
288
300
312
324
336
348
360
372
384
396
408
420
432
444
456
468
480
492
504
516
528
540
552
564
576
588
600
612
624
636
648
0.7
51
61
71
81
92
102
112
122
132
143
153
163
173
183
193
204
214
224
234
244
254
265
275
285
295
305
316
326
336
346
356
366
377
387
397
407
417
428
438
448
458
468
478
489
499
509
519
529
540
550
0.8
43
52
60
69
78
86
95
104
112
121
129
138
147
155
164
173
181
190
198
207
216
224
233
242
250
259
268
276
285
293
302
311
319
328
337
345
354
362
371
380
388
397
406
414
423
431
440
449
457
466
0.9
37
44
51
59
66
73
80
88
95
102
110
117
124
132
139
146
154
161
168
176
183
190
198
205
212
219
227
234
241
249
256
263
271
278
285
293
300
307
315
322
329
337
344
351
358
366
373
380
388
395
170
-------
Table 40 Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
31
37
43
50
56
62
68
74
81
87
93
99
105
112
118
124
130
136
143
149
155
161
167
174
180
186
192
198
205
211
217
223
229
236
242
248
254
260
267
273
279
285
291
298
304
310
316
322
329
335
1.1
26
32
37
42
47
53
58
63
68
74
79
84
89
95
100
105
110
116
121
126
131
137
142
147
152
158
163
168
173
179
184
189
195
200
205
210
216
221
226
231
237
242
247
252
258
263
268
273
279
284
1.2
22
27
31
36
40
45
49
53
58
62
67
71
76
80
85
89
94
98
103
107
111
116
120
125
129
134
138
143
147
152
156
160
165
169
174
178
183
187
192
196
201
205
209
214
218
223
227
232
236
241
1.3
19
23
26
30
34
38
42
45
49
53
57
60
64
68
72
76
79
83
87
91
94
98
102
106
110
113
117
121
125
128
132
136
140
144
147
151
155
159
162
166
170
174
178
181
185
189
193
196
200
204
1.4
16
19
22
26
29
32
35
38
42
45
48
51
54
58
61
64
67
70
74
77
80
83
86
90
93
96
99
102
106
109
112
115
119
122
125
128
131
135
138
141
144
147
151
154
157
160
163
167
170
173
Partition Coefficient (Kow)
1.5
14
16
19
22
24
27
30
33
35
38
. 41
43
46
49
52
54
57
60
62
65
68
71
73
76
79
81
84
87
90
92
95
98
100
103
106
109
111
114
117
119
122
125
128
130
133
136
138
141
144
147
1.6
12
14
16
18
21
23
25
28
30
32
35
37
39
41
44
46
48
51
53
55
58
60
62
64
67
69
71
74
76
78
81
83
85
87
90
92
94
97
99
101
104
106
108
110
113
115
117
120
122
124
1.7
10
12
14
16
18
20
21
23
25
27
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
60
62
64
66
68
70
72
74
76
78
80
82
84
86
88
90
92
94
96
98
100
101
103
105
1.8
8
10
12
13
15
17
18
20
22
23
25
26
28
30
31
33
35
36
38
40
41
43
45
* 46
48
50
51
53
55
56
58
60
61
63
65
66
68
69
71
73
74
76
78
79
81
83
84
86
88
89
1.9
7
8
10
11
13
14
15
17
18
20
21
22
24
25
27
28
29
31
32
34
35
36
38
39
41
42
43
45
46
48
49
50
52
53
55
56
57
59
60
62
63
65
66
67
69
70
72
73
74
76
171
-------
Table 40 Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
5.9
7.1
8.3
9o5
10.7
11.9
13.1
14.3
15.5
16.6
17.8
19.0
20.2
21.4
22.6
23.8
25.0
26.2
27.3
28.5
29.7
30.9
32.1
33.3
34.5
35.7
36.9
38.0
39.2
40.4
41.6
42.8
44.0
45.2
46.4
47.6
48.7
49.9
51.1
52.3
53.5
54.7
55.9
57.1
58.3
59.4
60.6
61.8
63.0
64.2
2.1
5.0
6.0
7.1
8ol
9.1
10.1
11.1
12.1
13.1
14.1
15.1
16.1
17.1
18.1
19.1
20.2
21.2
22.2
23.2
24.2
25.2
26.2
27.2
28.2
29.2
30.2
31.2
32.2
33.3
34.3
35.3
36.3
37.3
38.3
39.3
40.3
41.3
42.3
43.3
44.3
45.3
46.4
47.4
48.4
49.4
50.4
51.4
52.4
53.4
54.4
2.2
4.3
5.1
6.0
6.8
7.7
8.5
9.4
10.3
11.1
12.0
12.8
13.7
14.5
15.4
16.2
17.1
17.9
18.8
19.6
20.5
21.4
22.2
23.1
23.9
24.8
25.6
26.5
27.3
28.2
29.0
29.9
30.8
31.6
32.5
33.3
34.2
35.0
35.9
36.7
37.6
38.4
39.3
40.2
41.0
41.9
42.7
43.6
44.4
45.3
46.1
2.3
3.6
4.3
5.1
5.8
6.5
7.2
8.0
8.7
9.4
10.1
10,9
11.6
12.3
13.0
13.8
14.5
15.2
15.9
16.7
17.4
18.1
18.8
19.6
20.3
21.0
21.7
22.5
23.2
23.9
24.6
25.3
26.1
26.8
27.5
28.2
29.0
29.7
30.4
31.1
31.9
32.6
33.3
34.0
34.8
35.5
36.2
36.9
37.7
38.4
39.1
2.4
3.1
3.7
4.3
4.9
5.5
6.1
6.8
7.4
8.0
8.6
9.2
9.8
10.4
11.1
11.7
12.3
12.9
13.5
14.1
14.7
15.3
16.0
16.6
17.2
17.8
18.4
19.0
19.6
20.3
20.9
21.5
22.1
22.7
23.3
23.9
24.6
25.2
25.8
26.4
27.0
27.6
28.2
28.9
29.5
30.1
30.7
31.3
31.9
32.5
33.2
Partition Coefficient (Kow)
2.5
2.6
3.1
3.6
4.2
4.7
5.2
5.7
6.2
6.8
7.3
7.8
8.3
8.8
9.4
9.9
10.4
10.9
11.5
12.0
12.5
13.0
13.5
14.1
14.6
15.1
15.6
16.1
16.7
17.2
17.7
18.2
18.7
19.3
19.8
20.3
20.8
21.3
21.9
22.4
22.9
23.4
23.9
24.5
25.0
25.5
26.0
26.5
27.1
27.6
28.1
2.6
2.2
2.6
3.1
3.5
4.0
4.4
4.9
5.3
5.7
6.2
6.6
7.1
7.5
7.9
8.4
8.8
9.3
9.7
10.1
10.6
11.0
11.5
11.9
12.*
12.8
13.2
13.7
14.1
14.6
15.0
15.4
15.9
16.3
16.8
17.2
17.6
18.1
18.5
19.0
19.4
19.9
20.3
20.7
21.2
21.6
22.1
22.5
22.9
23.4
23.8
2.7
1.9
2 = 2
2.6
3.0
3.4
3.7
4.1
4.5
4.9
5.2
5.6
6.0
6.4
6.7
7.1
7.5
7.9
8.2
8.6
9.0
9.4
9.7
10.1
10.5
10.8
11.2
11.6
12.0
12.3
12.7
13.1
13.5
13.8
14.2
14.6
15.0
15.3
15.7
16.1
16.5
16.8
17.2
17.6
18.0
18.3
18.7
19.1
19.5
19.8
20.2
2.8
1.6
1.9
2.2
2.5
2.9
3.2
3.5
3.8
4.1
4.4
4.8
5.1
5.4
5.7
6.0
6.3
6.7
7.0
7.3
7.6
7.9
8.2
8.6
8.9
9.2
9.5
9.8
10.1
10.5
10.8
11.1
11.4
11.7
12.0
12.4
12.7
13.0
13.3
13.6
14.0
14.3
14.6
14.9
15.2
15.5
15.9
16.2
16.5
16.8
17.1
2.9
1.3
1.6
1.9
2.2
2.4
2.7
3.0
3.2
3.5
3.8
4.0
4.3
4.6
4.8
5.1
5.4
5.6
5.9
6.2
6.5
6.7
7.0
7.3
7.5
7.8
8.1
8.3
8.6
8.9
9.1
9.4
9.7
9.9
10.2
10.5
10.8
11.0
11.3
11.6
11.8
12.1
12.4
12.6
12.9
13.2
13.4
13.7
14.0
14.2
14.5
172
-------
Table 40. Continued.
Mol.
weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
1.1
1.4
1.6
1.8
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.9
4.1
4.3
4.6
4.8
5.0
5.2
5.5
5.7
5.9
6.2
6.4
6.6
6.8
7.1
7.3
7.5
7.7
8.0
8.2
8.4
8.7
8.9
9.1
9.3
9.6
9.8
10.0
10.3
10.5
10.7
10.9
11.2
11.4
11.6
11.8
12.1
12.3
3.1
1.0
1.2
1.4
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.2
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.0
10.2
10.4
3.2
0.8
1.0
1.1
1.3
1.5
1.6
1.8
2.0
2.1
2.3
2.5
2.6
2.8
2.9
3.1
3.3
3.4
3.6
3.8
3.9
4.1
4.3
4.4
4.6
4.7
4.9
5.1
5.2
5.4
5.6
5.7
5.9
6.1
6.2
6.4
6.6
6.7
6.9
7.0
7.2
7.4
7.5
7.7
7.9
8.0
8.2
8.4
8.5
8.7
8.8
3.3
0.7
0.8
1.0
1.1
1.2
1.4
1.5
1.7
1.8
1.9
2.1
2.2
2.4
2.5
2.6
2.8
2.9
3.1
3.2
3.3
3.5
3.6
3.7
3.9
4.0
4.2
4.3
4.4
4.6
4.7
4.9
5.0
5.1
5.3
5.4
5.6
5o7
5.8
6.0
6.1
6.2
6.4
6.5
6.7
6.8
6.9
7.1
7.2
7.4
7.5
3.4
0.6
0.7
0.8
0.9
1.1
1.2
1.3
1.4
1.5
1.6
1.8
1.9
2.0
2.1
2.2
2.4
2.5
2.6
2.7
2.8
2.9
3.1
3.2
3.3
3.4
3.5
3.6
3.8
3.9
4.0
4.1
4.2
4.4
4.5
4.6
4.7
4.8
4.9
5.1
5.2
5.3
5.4
5.5
5.6
5.8
5.9
6.0
6.1
6.2
6.4
3.5
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
3.6
0.4
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.4
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.5
2.6
2.7
2.8
2.9
3.0
3.0
3.1
3.2
3.3
3.4
3o5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.1
4.2
4.3
4.4
4.5
4.6
3.7
0.4
0.4
0.5
0.6
0.6
0.7
0.8
0.9
0.9
1.0
1.1
1.1
1.2
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.2
2.3
2.4
2.4
2.5
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
3.7
3.7
3.8
3.9
3.8
0.3
0.4
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.9
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.3
1.4
1.5
1.5
1.6
1.6
1.7
1.8
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.2
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.0
3.1
3.2
3.2
3.3
3.9
0.3
0.3
0.4
0.4
0.5
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.7
1.8
1.8
1.9
1.9
2.0
2.0
2.1
2ol
2.2
2.2
2.3
2.3
2.4
2.4
2.5
2.5
2.6
2.6
2.7
2.7
2.8
173
-------
Table 40. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.22
0.26
Oo31
0.35
0,39
0.44
0.48
0.52
0.57
0.61
0.66
0.70
0.74
0.79
0.83
0.87
0.92
0.96
1.00
1.05
1.09
1.14
1.18
1.22
1.27
1.31
1.35
1.40
1.44
1.49
1.53
1.57
1.62
1.66
1.70
1.75
1.79
1.83
1.88
1.92
1.97
2.01
2.05
2.10
2.14
2.18
2.23
2.27
2.32
2.36
4.1
0.19
0.22
0.26
0.30
0.33
0.37
0.41
0.44
0.48
0.52
0.56
0.59
0.63
0.67
0.70
0.74
0.78
0.81
0.85
0.89
0.93
0.96
1.00
1.04
1.07
1.11
1.15
1.18
1.22
1.26
1.30
1.33
1.37
1.41
1.44
1.48
1.52
1.56
1,59
1.63
1.67
1.70
1.74
1.78
1.81
1.85
1.89
1.93
1.96
2.00
4.2
0.16
0.19
0.22
0.25
0.28
0.31
0.35
0.38
0.41
0.44
0.47
0.50
0.53
0.57
0.60
0.63
0.66
0.69
0.72
0.75
0.78
0.82
0.85
0.88
0.91
0.94
0.97
1.00
1.04
1.07
1.10
1.13
1.16
1.19
1.22
1.26
1.29
1.32
1.35
1.38
1.41
1.44
1.48
1.51
1.54
1.57
1.60
1.63
1.66
1.70
4.3
0.13
0.16
0.19
0.21
0.24
0.27
0.29
0.32
0.35
0.37
0.40
0.43
0.45
0.48
0.51
0.53
0.56
0.59
0.61
0.64
0.67
0.69
0.72
0.75
0.77
0.80
0.82
0.85
0.88
0.90
0.93
0.96
0.98
1.01
1.04
1.06
1.09
1.12
1.14
1.17
1.20
1.22
1.25
1.28
1.30
1.33
1.36
1.38
1.41
1.44
4.4
0.11
0.14
0.16
0.18
0.20
0.23
0.25
0.27
0.29
0.32
0.34
0.36
0.38
0.41
0.43
0.45
0.47
0.50
0.52
0.54
0.56
0.59
'0.61
0.63
0.65
0.68
0.70
0.72
0.74
0.77
0.79
0.81
0.83
0.86
0.88
0.90
0.92
0.95
0.97
0.99
1.02
1.04
1.06
1.08
1.11
1.13
1.15
1.17
1.20
1.22
Partition Coefficient (Kow)
4.5
0.10
0.11
0.13
0.15
0.17
0.19
0.21
0.23
0.25
0.27
0.29
0.31
0.33
0.34
0.36
0.38
0.40
0.42
0.44
0.46
0.48
0.50
0.52
0.54
0.55
0.57
0.59
0.61
0.63
0.65
0.67
0.69
0.71
0.73
0.75
0.76
0.78
0.80
0.82
0.84
0.86
0.88
0.90
0.92
0.94
0.96
0.98
0.99
1.01
1.03
4.6
0.08
0.10
0.11
0.13
0.15
0.16
0.18
0.19
0.21
0.23
0.24
0.26
0.28
0.29
0.31
0.32
0.34
0.36
0.37
0.39
0.41
0.42
0.44
0.45
0.47
0.49
0.50
0.52
0.54
0.55
0.57
0.58
0.60
0.62
0.63
0.65
0.66
0.68
0.70
0.71
0.73
0.75
0.76
0.78
0.79
0.81
0.83
0.84
0.86
0.88
4.7
0.07
0.08
0.10
0.11
0.12
0.14
0.15
0.16
0.18
0.19
0.21
0.22
0.23
0.25
0.26
0.27
0.29
0.30
0.32
0.33
0.34
0.36
0.37
0.38
0.40
0.41
0.43
0.44
0.45
0.47
0.48
0.49
0.51
0.52
0.54
0.55
0.56
0.58
0.59
0.60
0.62
0.63
0.65
0.66
0.67
0.69
0.70
0.71
0.73
0.74
4.8
0.06
0.07
0.08
0.09
0.10
0.12
0.13
0.14
0.15
0.16
0.17
0.19
0.20
0.21
0.22
0.23
0.24
0.26
0.27
0.28
0.29
0.30
0.31
0.33
0.34
0.35
0.36
0.37
0.38
0.40
0.41
0.42
0.43
0.44
0.45
0.47
0.48
0.49
0.50
0.51
0.52
0.54
0.55
0.56
0.57
0.58
0.59
0.61
0.62
0.63
4.9
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
0.53
174
-------
Table 41. List of Carbamates used by Nabholz and Johnson (1987)
to develop the Sea Urchin 48-h NEC SAR on early
Development.
CARBAMATE
Methyl carbamate
Ethyl carbamate
1,2-hydrazine di(ethylcarboxylate)
1,2-hydrazine di(ethylcarboxylate)
N-methyl-ethylcarbamate
N , N-dimethyl-ethylcarbamate
Propylene bis(ethylcarbamate)
1, 4-phenylene bis(N,N-dimethylcarbamate)
1,4-phenylene bis (N,N-dimethylcarbamate)
1,3-phenylene bis(N,N-dimethylcarbamate)
N-ethyl-ethylcarbamate
Ethylidene bis(ethylcarbamate)
Ethylene bis(ethylcarbamate)
Tetramethylene bis (ethylcarbamate)
N-isopropyl-ethylcarbamate
3-methylbutyl carbamate
Cyclohexyl carbamate
N, n-propyl-ethylcarbamate
N, N-diethyl -ethylcarbamate
N , N-cyclopentamethylene-ethylcarbamate
N , N-diethyl ethyl carbamodithioate
N, n-butyl -ethyl carbamate
N, N-di-isopropyl-ethylcarbamate
N-ethyl ethylcarbamothioate
para-xylylene bis (ethylcarbamate)
Hexamethylene bis (ethylcarbamate)
Hexamethylene bis (ethylcarbamate)
N-phenyl-ethycarbamate
N-cyclohexyl-ethylcarbamate
ortho-phenylene bis (ethylcarbamate)
N,N-di-n-propyl-ethylcarbamate
N , N-di-n-butyl-ethylcarbamate
N , N-diphenyl-ethylcarbamate
n-decyl carbamate
N-n-octyl-ethyl carbamate
N-2-fluorene-ethylcarbamate
2,7-fluorene bis (ethylcarbamate)
n-dodecyl carbamate
N-n-decyl-ethylcarbamate
48-h NEC
(mg/L)
2000.
999.
2000.
1000.
10.3
994.
998.
501.
101.
<39.
99.
100.
100.
998.
9.2
10.5
1.43
97.
95.7
39.2
<41.
8.7
92.
<39.
19.6
502.
99.
1.0
1.7
20.2
9 .4
10.
9.6
1.0
1.0
<0.10
*
*
*
log
Kow
-0.70
-0.18
-0.11
-0.11
0.37
0.42
0.58
0.88
0.88
2.09
0.90
0.97
0.98
0.58
1.21
1.28
1.33
1.43
1.48
1.61
1.68
1.96
2.09
2.09
2.14
2.16
2.16
2.29
2.40
2.44
2.53
3.59
NC
4.06
4 = 07
4.34
4.52
5.12
5.13
* No effects in a saturated solution.
The following carbamates are more toxic than predicted using Kow
alone.
1,2,3-phenylene tris(N,N-dimethylcarbamate
1,2-phenylene bis(N,methylcarbamate)
1,2-phenylene bis(N,methylcarbamate)
I, 4-phenylene bis(N-methylcarbamate)
10.2
0.9
0.9
0.9
2.44
-0.11
-0.11
0.45
175
-------
176
-------
ESTERS
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 42 from the SAR reported by Veith et al.
(1984). To find the estimated toxicity of a compound, locate the
appropriate log Row value and then read down the column to the
appropriate molecular weight. The SAR developed by Veith et al.
is:
log LC50 = -0.535 log Row -2.75
LC50 is in moles per liter. N=29; Coefficient of
Determination (R2) = 0.828
APPLICATION:
This SAR may be used to estimate toxicity for the
following esters:
1. Acetates
2. Benzoates
3. Dicarboxylic aliphatics
4. Phthalates, derived from aliphatic
alcohols and phenol.
OTHER APPLICATIONS: None at present
LIMITATIONS:
This SAR was developed on esters within the log Row range
of 0.18 to 5.07 and a molecular weight range of 74 to 318. Use
of the SAR to predict toxicity for esters whose values are
outside the above ranges should be done with caution. For esters
with log Row values greater than 5.0, a test duration greater
than 96 hours may be required for proper expression of toxicity.
Under these circumstances, the appropriate SARs to use are the
Fish 14-day LC50 by Ronemann, (page 23) and the daphnid 16-d
LC50 and EC50 of Hermans et al. (pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours.
REFERENCE:
Veith GD, D DeFoe and M Rnuth. 1984. Structure-activity
relationships for screening organic chemicals for potential
ecotoxicity effects. Drug Metabolism Reviews 15(7) 1295-1303.
177
-------
Table 42. Esters: Fish 96-h LC50 values (mg/L) (Mortality).
Based on a SAR developed by Veith et al. (1984).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
-1.0
305
366
427
488
549
610
670
731
792
853
914
975
1036
1097
1158
1219
1280
1341
1402
1463
1524
1585
1646
1707
1768
1829
1890
1951
2011
2072
2133
2194
2255
2316
2377
2438
2499
2560
2621
2682
2743
2804
2865
2926
2987
3048
3109
3170
3231
3292
-0.9
269
323
377
431
485
539
593
647
701
754
808
862
916
970
1024
1078
1132
1186
1239
1293
1347
1401
1455
1509
1563
1617
1671
1724
1778
1832
1886
1940
1994
2048
2102
2156
2209
2263
2317
2371
2425
2479
2533
2587
2641
2694
2748
2802
2856
2910
-0.8
238
286
334
381
429
476
524
572
619
667
715
762
810
858
905
953
1001
1048
1096
1143
1191
1239
1286
1334
1382
1429
1477
1525
1572
1620
1668
1715
1763
1810
1858
1906
1953
2001
2049
2096
2144
2192
2239
2287
2335
2382
2430
2477
2525
2573
-0.7
211
253
295
337
379
421
463
505
548
590
632
674
716
758
800
842
885
927
969
1011
1053
1095
1137
1179
1222
1264
1306
1348
1390
1432
1474
1516
1558
1601
1643
1685
1727
1769
1811
1853
1895
1938
1980
2022
2064
2106
2148
2190
2232
2275
-0.6
186
223
261
298
335
372
410
447
484
521
559
596
633
670
708
745
782
819
857
894
931
968
1005
1043
1080
1117
1154
1192
1229
1266
1303
1341
1378
1415
1452
1490
1527
1564
1601
1639
1676
1713
1750
1787
1825
1862
1899
1936
1974
2011
Partition Coefficient (Kow)
-0.5
165
198
230
263
296
329
362
395
428
461
494
527
560
593
626
658
691
724
757
790
823
856
889
922
955
988
1021
1054
1086
1119
1152
1185
1218
1251
1284
1317
1350
1383
1416
1449
1482
1514
1547
1580
1613
1646
1679
1712
1745
1778
-0.4
146
175
204
233
262
291
320
349
378
408
437
466
495
524
553
582
611
640
669
699
728
757
786
815
844
873
902
931
961
990
1019
1048
1077
1106
1135
1164
1193
1223
1252
1281
1310
1339
1368
1397
1426
1455
1484
1514
1543
1572
-0.3
129
154
180
206
232
257
283
309
335
360
386
412
437
463
489
515
540
566
592
618
643
669
695
721
746
772
798
823
849
875
901
926
952
978
1004
1029
1055
1081
1107
1132
1158
1184
1209
1235
1261
1287
1312
1338
1364
1390
-0.2
114
137
159
182
205
228
250
273
296
319
341
364
387
410
432
455
478
501
523
546
569
592
614
637
660
683
705
728
751
774
796
819
842
865
887
910
933
956
978
1001
1024
1047
1069
1092
1115
1138
1160
1183
1206
1229
-0.1
101
121
141
161
181
201
221
241
261
282
302
322
342
362
382
402
422
443
463
483
503
523
543
563
583
603
624
644
664
684
704
724
744
764
784
805
825
845
865
885
905
925
945
965
986
1006
1026
1046
1066
1086
178
-------
Table 42. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
89
107
124
142
160
178
196
213
231
249
267
285
302
320
338
356
373
391
409
427
445
462
480
498
516
533
551
569
587
605
622
640
658
676
694
711
729
747
765
782
800
818
836
854
871
889
907
925
942
960
0.1
79
94
110
126
141
157
173
189
204
220
236
252
267
283
299
314
330
346
362
377
393
409
424
440
456
472
487
503
519
535
550
566
582
597
613
629
645
660
676
692
707
723
739
755
770
786
802
818
833
849
0.2
69
83
97
111
125
139
153
167
181
195
208
222
236
250
264
278
292
306
320
334
347
361
375
389
403
417
431
445
459
473
486
500
514
528
542
556
570
584
598
612
625
639
653
667
681
695
709
723
737
751
0.3
61
74
86
98
111
123
135
147
160
172
184
197
209
221
233
246
258
270
283
295
307
320
332
344
356
369
381
393
406
418
430
442
455
467
479
492
504
516
528
541
553
565
578
590
602
614
627
639
651
664
0.4
54
65
76
87
98
109
120
130
141
152
163
174
185
196
206
217
228
239
250
261
272
282
293
304
315
326
337
348
359
369
380
391
402
413
424
435
445
456
467
478
489
500
511
521
532
543
554
565
576
587
Partition Coefficient (Kow)
0.5
48
58
67
77
86
96
106
115
125
134
144
154
163
173
182
192
202
211
221
231
240
250
259
269
279
288
298
307
317
327
336
346
355
365
375
384
394
403
413
423
432
442
451
461
471
480
490
499
509
519
0.6
42
51
59
68
76
85
93
102
110
119
127
136
144
153
161
170
178
187
195
204
212
221
229
238
246
255
263
272
280
289
297
306
314
323
331
340
348
357
365
374
382
391
399
408
416
425
433
442
450
459
0.7
38
45
53
60
68
75
83
90
98
105
113
120
128
135
143
150
158
165
173
180
188
195
203
210
218
225
233
240
248
255
263
270
278
285
293
300
308
315
323
330
338
345
353
360
368
375
383
390
398
405
0.8
33
40
46
53
60
66
73
80
86
93
100
106
113
119
126
133
139
146
153
159
166
173
179
186
192
199
206
212
219
226
232
239
246
252
259
265
272
279
285
292
299
305
312
319
325
332
339
345
352
358
0.9
29
35
41
47
53
59
65
70
76
82
88
94
100
106
111
117
123
129
135
141
147
153
158
164
170
176
182
188
194
200
205
211
217
223
229
235
241
246
252
258
264
270
276
282
288
293
299
305
311
317
179
-------
Table 42
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Continued.
Logarithm of Octanol/Water
1.0
26
31
36
42
47
52
57
62
67
73
78
83
88
93
99
104
109
114
119
125
130
135
140
145
150
156
161
166
171
176
182
187
192
197
202
208
213
218
223
228
233
239
244
249
254
259
265
270
275
280
1.1
23
28
32
37
41
46
50
55
60
64
69
73
78
83
87
92
96
101
105
110
115
119
124
128
133
138
142
147
151
156
161
165
170
174
179
183
188
193
197
202
206
211
216
220
225
229
234
239
243
248
1.2
20
24
28
32
36
41
45
49
53
57
61
65
69
73
77
81
85
89
93
97
101
105
109
114
118
122
126
130
134
138
142
146
150
154
158
162
166
170
174
178
182
187
191
195
199
203
207
211
215
219
1.3
18
22
25
29
32
36
39
43
47
50
54
57
61
65
68
72
75
79
82
86
90
93
97
100
104
108
111
115
118
122
125
129
133
136
140
143
147
151
154
158
161
165
168
172
176
179
183
186
190
194
1.4
16
19
22
25
29
32
35
38
41
44
48
51
54
57
60
63
67
70
73
76
79
82
86
89
92
95
98
101
105
108
111
114
117
120
124
127
130
133
136
139
143
146
149
152
155
158
162
165
168
171
Partition Coefficient (Kow)
1.5
14
17
20
22
25
28
31
34
36
39
42
45
48
50
53
56
59
62
64
67
70
73
76
78
81
84
87
90
92
95
98
101
104
106
109
112
115
118
120
123
126
129
132
135
137
140
143
146
149
151
1.6
12
15
17
20
22
25
27
30
32
35
37
40
42
45
47
50
52
55
57
59
62
64
67
69
72
74
77
79
82
84
87
89
92
94
97
99
102
104
107
109
111
114
116
119
121
124
126
129
131
134
1.7
11
13
15
18
20
22
24
26
28
31
33
35
37
39
42
44
46
48
50
53
55
57
59
61
64
66
68
70
72
74
77
79
81
83
85
88
90
92
94
96
99
101
103
105
107
110
112
114
116
118
1.8
10
12
14
15
17
19
21
23
25
27
29
31
33
35
37
39
41
43
45
46
48
50
.52
54
56
58
60
62
64
66
68
70
72
74
76
77
79
81
83
85
87
89
91
93
95
97
99
101
103
105
1.9
9
10
12
14
15
17
19
21
22
24
26
27
29
31
33
34
36
38
39
41
43
45
46
48
50
51
53
55
56
58
60
62
63
65
67
68
70
72
74
75
77
79
80
82
84
86
87
89
91
92
180
-------
Table 42. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
7.6
9.1
10.6
12.1
13.6
15.1
16.6
18.2
19.7
21.2
22.7
24.2
25.7
27.2
28.8
30.3
31.8
33.3
34.8
36.3
37.8
39.4
40.9
42.4
43.9
45.4
46.9
48.4
49.9
51.5
53.0
54.5
56.0
57.5
59.0
60.5
62.1
63.6
65.1
66.6
68.1
69.6
71.1
72.7
74.2
75.7
77.2
78.7
80.2
81.7
2.1
6.7
8.0
9.4
10.7
12.0
13.4
14.7
16.1
17.4
18.7
20.1
21.4
22.7
24.1
25.4
26.8
28.1
29.4
30.8
32.1
33.5
34.8
36.1
37.5
38.8
40,1
41.5
42.8
44.2
45.5
46.8
48.2
49.5
50.8
52.2
53.5
54,9
56.2
57.5
58.9
60.2
61.6
62.9
64.2
65.6
66.9
68.2
69.6
70.9
72.3
2.2
5.9
7.1
8.3
9.5
10.6
11.8
13.0
14.2
15.4
16.6
17.7
18.9
20.1
21.3
22.5
23.7
24.8
26.0
27.2
28.4
29.6
30.8
31.9
33.1
34.3
35.5
36.7
37.9
39.0
40.2
41.4
42.6
43.8
45.0
46.1
47.3
48.5
49.7
50.9
52.1
53.2
54.4
55.6
56.8
58.0
59.2
60.3
61.5
62.7
63.9
2.3
5.2
6.3
7.3
8.4
9.4
10.5
11.5
12.6
13.6
14.6
15.7
16.7
17.8
18.8
19.9
20.9
22.0
23.0
24.1
25.1
26.1
27.2
28.2
29.3
30.3
31.4
32.4
33.5
34.5
35.6
36.6
37.7
38.7
39.7
40.8
41.8
42.9
43.9
45.0
46.0
47.1
48.1
49.2
50.2
51.3
52.3
53.3
54.4
55.4
56.5
2.4
4.6
5.5
6.5
7.4
8.3
9.2
10.2
11.1
12.0
12.9
13.9
14.8
15.7
16.6
17.6
18.5
19.4
20.3
21.3
22.2
23.1
24.0
25.0
25.9
26.8
27.7
28.7
29.6
30.5
31.4
32.4
33.3
34.2
35.1
36.1
37.0
37.9
38.8
39.8
40.7
41.6
42.5
43.5
44.4
45.3
46.2
47.2
48.1
49.0
49.9
Partition Coefficient (Kow)
2.5
4.1
4.9
5.7
6.5
7.4
8.2
9.0
9.8
10.6
11.4
12.3
13.1
13.9
14.7
15.5
16.4
17.2
18.0
18.8
19.6
20.4
21.3
22.1
22.9
23.7
24.5
25.3
26.2
27.0
27.8
28.6
29.4
30.2
31.1
31.9
32.7
33.5
34.3
35.2
36.0
36.8
37.6
38.4
39.2
40.1
40.9
41.7
42.5
43.3
44.1
2.6
3.6
4.3
5.1
5.8
6.5
7.2
8.0
8.7
9.4
10.1
10.8
11.6
12.3
13.0
13.7
14.5
15.2
15.9
16.6
17.3
18.1
18.8
19.5
20.2
21.0
21.7
22.4
23.1
23.9
24.6
25.3
26.0
26.7
27.5
28.2
28.9
29.6
30.4
31.1
31.8
32.5
33.2
34.0
34.7
35.4
36.1
36.9
37.6
38.3
39.0
2.7
3.2
3.8
4.5
5.1
5.8
6.4
7.0
7.7
8.3
8.9
9.6
10.2
10.9
11.5
12.1
12.8
13.4
14.1
14.7
15.3
16.0
16.6
17.3
17.9
18.5
19.2
19.8
20.4
21.1
21.7
22.4
23.0
23.6
24.3
24.9
25.6
26.2
26.8
27.5
28.1
28.8
29.4
30.0
30.7
31.3
31.9
32.6
33.2
33.9
34.5
2.8
2.8
3.4
4.0
4.5
5.1
5.6
6.2
6.8
7.3
7.9
8.5
9.0
9.6
10.2
10.7
11.3
11.9
12.4
13.0
13.6
14.1
14.7
15.3
15.8
16.4
16.9
17.5
18.1
18.6
19.2
19.8
20.3
20.9
21.5
22.0
22.6
23.2
23.7
24.3
24.9
25.4
26.0
26.6
27.1
27.7
28.2
28.8
29.4
29.9
30.5
2.9
2.5
3.0
3.5
4.0
4.5
5.0
5.5
6.0
6.5
7.0
7.5
8.0
8.5
9.0
9.5
10.0
10.5
11.0
11.5
12.0
12.5
13.0
13.5
14.0
14.5
15.0
15.5
16.0
16.5
17.0
17.5
18.0
18.5
19.0
19.5
20.0
20.5
21.0
21.5
22.0
22.5
23.0
23.5
24.0
24.5
25.0
25.5
26.0
26.5
27.0
181
-------
Table 42. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
2.2
2.6
3.1
3.5
4.0
4.4
4.9
5.3
5.7
6.2
6.6
7.1
7.5
7.9
8.4
8.8
9.3
9.7
10.2
10.6
11.0
11.5
11.9
12.4
12.8
13.2
13.7
14.1
14.6
15.0
15.5
15.9
16.3
16.8
17.2
17.7
18.1
18.5
19.0
19.4
19.9
20.3
20.8
21.2
21.6
22.1
22.5
23.0
23.4
23.8
3.1
2.0
2.3
2.7
3.1
3.5
3.9
4.3
4.7
5.1
5.5
5.9
6.2
6.6
7.0
7.4
7.8
8.2
8.6
9.0
9.4
9.8
10.2
10.5
10.9
11.3
11.7
12.1
12.5
12.9
13.3
13.7
14.1
14.4
14.8
15.2
15.6
16.0
16.4
16.8
17.2
17.6
18.0
18.3
18.7
19.1
19.5
19.9
20.3
20.7
21.1
3.2
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.1
4.5
4.8
5.2
5.5
5.9
6.2
6.6
6.9
7.2
7.6
7.9
8.3
8.6
9.0
9.3
9.7
10.0
10.4
10.7
11.0
11.4
11.7
12.1
12.4
12.8
13.1
13.5
13.8
14.2
14.5
14.8
15.2
15.5
15.9
16.2
16.6
16.9
17.3
17.6
17.9
18.3
18.6
3.3
1.5
1.8
2.1
2.4
2.7
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6,1
6.4
6.7
7.0
7.3
7.6
"7.9
8.2
8.5
8.8
9.2
9.5
9.8
10.1
10.4
10.7
11.0
11.3
11.6
11.9
12.2
12.5
12.8
13.1
13.4
13.7
14.0
14.3
14.6
15.0
15.3
15.6
15.9
16.2
16.5
3.4
1.3
1.6
1.9
2.2
2.4
2.7
3.0
3.2
3.5
3.8
4.0
4.3
4.6
4.9
5.1
5.4
5.7
5.9
6.2
6.5
6.7
7.0
7.3
7.6
7.8
8.1
8.4
8.6
8.9
9.2
9.4
9.7
10.0
10.3
10.5
10.8
11.1
11.3
11.6
11.9
12.1
12.4
12.7
12.9
13.2
13.5
13.8
14.0
14.3
14.6
Partition Coefficient (Kow)
3.5
1.2
1.4
1.7
1.9
2.1
2.4
2.6
2.9
3.1
3.3
3.6
3.8
4.1
4.3
4.5
4.8
5.0
5.2
5.5
5.7
6.0
6.2
6.4
6.7
6.9
7.2
7.4
7.6
7.9
8.1
8.3
8.6
8.8
9.1
9.3
9.5
9.8
10.0
10.3
10.5
10.7
11.0
11.2
11.4
11.7
11.9
12.2
12.4
12.6
12.9
3.6
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
7.0
7.2
7.4
7.6
7.8
8.0
8,2
8,4
8.6
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
10.8
11.0
11.2
11.4
3.7
0.9
1.1
1.3
1.5
1.7
1.9
2.1
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.3
6.5
6.7
6.9
7.1
7.3
7.5
7.6
7.8
8.0
8.2
8.4
8.6
8.8
8.9
9.1
9.3
9.5
9.7
9.9
10.1
3.8
0.8
1.0
1.2
1.3
1.5
1.6
1.8
2.0
2.1
2.3
2.5
2.6
2.8
3.0
3.1
3.3
3.5
3.6
3.8
4.0
4.1
4.3
4.5
4.6
4.8
4.9
5.1
5.3
5.4
5.6
5.8
5.9
6.1
6.3
6.4
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.7
7.9
8.1
8.2
8.4
8.6
8.7
8.9
3.9
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.7
1.9
2.0
2.2
2.3
2.5
2.6
2.8
2.9
3.1
3.2
3.4
3.5
3.6
3.8-
3.9
4.1
4.2
4.4
4.5
4.7
4.8
5.0
5.1
5.2
5.4
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.8
7.0
7.1
7.3
7.4
7.6
7.7
7.9
182
-------
Table 42. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
2.
2.
2.
2.
2.
2.
2.
2.
3.
3.
3.
3.
3.
3.
3.
3.
4.
4.
4.
4.
4.
4.
4.
5.
5.
5.
5.
5.
5.
5.
5.
6.
6.
6.
6.
6.
6.
6.
6.
.0
64
77
90
03
16
29
42
55
67
80
93
06
19
32
45
58
71
83
96
09
22
35
48
61
74
86
99
12
25
38
51
64
77
90
02
15
28
41
54
67
80
93
05
18
31
44
57
70
83
96
4.1
0.57
0.68
0.80
0.91
1.03
1.14
1.25
1.37
1.48
1.59
1.71
1.82
1.94
2.05
2.16
2.28
2.39
2.51
2.62
2.73
2.85
2.96
3.08
3.19
3.30
3.42
3.53
3.64
3.76
3.87
3.99
4.10
4.21
4.33
4.44
4.56
4,67
4.78
4.90
5.01
5.13
5.24
5.35
5.47
5.58
5.69
5.81
5.92
6.04
6.15
4.2
0.50
0.60
0.70
0.81
0.91
1.01
1.11
1.21
1.31
1.41
1.51
1.61
1.71
1.81
1.91
2.01
2.11
2.22
2.32
2.42
2.52
2.62
2.72
2.82
2.92
3.02
3.12
3.22
3.32
3.42
3.52
3.62
3.73
3.83
3.93
4.03
4.13
4.23
4.33
4.43
4.53
4.63
4.73
4.83
4.93
5.03
5.14
5.24
5.34
5.44
4.3
0.45
0.53
0.62
0.71
0.80
0.89
0.98
1.07
1.16
1.25
1.34
1.42
1.51
1.60
1.69
1.78
1.87
1.96
2.05
2.14
2.23
2.31
2.40
2.49
2.58
2.67
2.76
2.85
2.94
3.03
3.12
3.20
3.29
3.38
3.47
3.56
3.65
3.74
3.83
3.92
4.01
4.10
4.18
4.27
4.36
4.45
4.54
4.63
4.72
4.81
4.4
0.39
0.47
0.55
0.63
0.71
0.79
0.87
0.94
1.02
1.10
1.18
1.26
1.34
1.42
1.50
1.57
1.65
1.73
1.81
1.89
1.97
2.05
2.13
2.20
2.28
2.36
2.44
2.52
2.60
2.68
2.75
2.83
2.91
2.99
3.07
3.15
3.23
3.31
3.38
3.46
3.54
3.62
3.70
3.78
3.86
3.94
4.01
4.09
4.17
4.25
Partition Coefficient (Kow)
4.5
0.35
0.42
0.49
0.56
0.63
0.70
0.77
0.83
0.90
0.97
1.04
1.11
1.18
1.25
1.32
1.39
1.46
1.53
1.60
1.67
1.74
1.81
1.88
1.95
2.02
2.09
2.16
2.23
2.30
2.37
2.44
2.50
2.57
2.64
2.71
2.78
2.85
2.92
2.99
3.06
3.13
3.20
3.27
3.34
3.41
3.48
3.55
3.62
3.69
3.76
4.6
0.31
0.37
0.43
0.49
0.55
0.62
0.68
0.74
0.80
0.86
0.92
0.98
1.05
1.11
1.17
1.23
1.29
1.35
1.41
1.48
1.54
1.60
1.66
1.72
1.78
1.85
1.91
1.97
2.03
2.09
2.15
2.21
2.28
2.34
2.40
2.46
2.52
2.58
2.65
2.71
2.77
2.83
2.89
2.95
3.01
3.08
3.14
3.20
3.26
3.32
4.7
0.27
0.33
0.38
0.44
0.49
0.54
0.60
0.65
0.71
0.76
0.82
0.87
0.92
0.98
1.03
1.09
1.14
1.20
1.25
1.31
1.36
1.41
1.47
1.52
1.58
1.63
1.69
1.74
1.79
1.85
1.90
1.96
2.01
2.07
2.12
2.18
2.23
2.28
2.34
2.39
2.45
2.50
2.56
2.61
2.66
2.72
2.77
2.83
2.88
2.94
4.8
0.24
0.29
0.34
0.38
0.43
0.48
0.53
0.58
0.63
0.67
0.72
0.77
0.82
0.87
0.91
0.96
1.01
1.06
1.11
1.15
1.20
1.25
1.30
1.35
1.39
1.44
1.49
1.54
1.59
1.63
1.68
1.73
1.78
1.83
1.88
1.92
1.97
2.02
2.07
2.12
2.16
2.21
2.26
2.31
2.36
2.40
2.45
2.50
2.55
2.60
4.9
0.21
0.26
0.30
0.34
0.38
0.43
0.47
0.51
0.55
0.60
0.64
0.68
0.72
0.77
0.81
0.85
0.89
0.94
0.98
1.02
1.06
1.11
1.15
1.19
1.23
1.28
1.32
1.36
1.40
1.45
1.49
1.53
1.57
1.62
1.66
Ic70
1.74
1.79
1.83
1.87
1.91
1.96
2.00
2.04
2.08
2.13
2.17
2.21
2.25
2.30
183
-------
Table 43. List of Esters used by Veith et al,
the Fish 96-h LC50 SAR.
(1984) to develop
Chemical
Methyl acetate
Ethyl acetate
2-Ethoxyethyl acetate
Diethyl malonate
Ethyl-p-aminobenzoate
Propyl acetate
Methyl-2 , 4-dihydroxybenzoate
Butyl acetate
Diethyl adipate
Methyl-p-nitrobenzoate
Dimethyl-2-nitro-p-phthalate
Methyl-4-chloro-2-nitrobenzoate
Dimethyl-2-amino-p-phthalate
diethyl-o-phthalate
Hexyl acetate
Ethyl hexanoate
Methyl -p-chl orobenz oat e
Methyl-2 . 5 -dichl orobenz oate
Ethyl salicylate
Dibutyl succinate
Dibutyl adipate
Diethyl sebacate
Di-n-butyl-o-phthalate
Di-n-butyl-m-phthalate
Diphenyl-1-phthalate
Di-2-ethylhexyl-o-phthalate
Di-n-octyl-o-phthalate
Di-n-octyl-m-phthalate
Di-n-octyl-p-phthalate
96-h LC50
(mg/L)
320
230
42.2
14.9
35.2
60.0
38.5
18.0
19.3
23.6
6.52
27.2
8.94
30.0
4.40
8.90
10.9
13.8
19.6
4.45
3.66
2.75
1.10
0.90
0.80
*
*
*
*
log
Kow
0.18
0.69
0.71
1.19
1.22
1.25
1.59
1.79
1.80
2.10
2.28
2.35
2.65
2.69
2.87
2.87
3.15
3.45
3.45
3.65
3.96
3.96
4.74
4.74
5.07
7.06
7.06
7.06
7.06
* No Fish mortality in saturated solutions.
184
-------
PHOSPHATE ESTERS
FISH 96-h LC50 (Mortality).
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Table 44 from the SAR developed by Nabholz
(1985, 1986). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR
developed by Nabholz is:
log LC50 - 2.9305 - 0.5178 log K
ow
LC50 is in micromoles per liter; N=16; Coefficient of
Determination (R2)=0.595
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of phosphate esters which have log Kow's less
than 5.0 and are weak acetylcholinesterase inhibitors:
1. Tri-alkyl phosphate esters
2. Tri-phenyl phosphate esters
3. Halogenated tri-alky-1 phosphate esters
4. Halogenated tri-phenyl phosphate esters
Some halogenated tri-alkylphosphate esters are significantly
more toxic than predicted by this SAR due to strong
acetylcholinesterase and cholinesterase inhibition. Examples
are:
1. 1,2-dibromoethyldiethyl phosphate ester. 40OX.
2. 1,2-dichloroethyldiethyl phosphate ester. -3OX.
OTHER APPLICATIONS:
1. Tri-alkyl-phenyl phosphate esters.
LIMITATIONS:
For phosphate esters with log Kow values greater than 5.0 , a
test duration of greater than 96 hours may be required for proper
expression of toxicity. If the toxicity value obtained by the use
of this SAR exceeds the water solubility of the compound
(measured or estimated), mortalities of 50% would not be expected
in a saturated solution during an exposure period of 96 hours.
Under these circumstances the appropriate SARs to use are the
Fish 14-d LC50 by Konemann, (page 23) and the daphnid 16-d LC50
and 16-d EC50 of Hermans (page 55 or 65).
185
-------
REFERENCES:
Nabholz JV. 1985. Environmental Hazard Assessment of PMN
85-0730. Washington, DC: Environmental Effects Branch, Health
and Environmental Review Division (TS-796), Office of Toxic
Substances, United States Environmental Protection Agency,
20460-0001.
Nabholz JV. 1986. Addendum to SAR for Halogenated Alkyl
Phosphate Esters. Washington, DC: Environmental Effects Branch,
Health and Environmental Review Division (TS-796), Office of
Toxic Substances, United States Environmental Protection Agency,
20460-0001.
186
-------
Table 44. Phosphate Esters: Fish 96-h LC50 values (mg/L).
based on a SAR developed by Nabholz (1985 and 1986)
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
logarithm of Octanol/Water Partition Coefficient (Kow)
-1.0
140
168
197
225
253
281
309
337
365
393
421
449
477
505
533
561
590
618
646
674
702
730
758
786
814
842
870
898
926
955
983
1011
1039
1067
1095
1123
1151
1179
1207
1235
1263
1291
1319
1348
1376
1404
1432
1460
1488
1516
-0.9
125
150
174
199
224
249
274
299
324
349
374
399
424
449
473
498
523
548
573
598
623
648
673
698
723
748
772
797
822
847
872
897
922
947
972
997
1022
1047
1071
1096
1121
1146
1171
1196
1221
1246
1271
1296
1321
1346
-0.8
111
133
155
177
199
221
243
265
288
310
332
354
376
398
420
442
464
487
509
531
553
575
597
619
641
664
686
708
730
752
774
796
818
840
863
885
907
929
951
973
995
1017
1040
1062
1084
1106
1128
1150
1172
1194
-0.7
98
118
137
157
177
196
216
236
255
275
294
314
334
353
373
393
412
432
452
471
491
510
530
550
569
589
609
628
648
667
687
707
726
746
766
785
805
825
844
864
883
903
923
942
962
982
1001
1021
1040
1060
-0.6
87
105
122
139
157
174
192
209
227
244
261
279
296
314
331
349
366
383
401
418
436
453
470
488
505
523
540
558
575
592
610
627
645
662
680
697
714
732
749
767
784
802
819
836
854
871
889
906
924
941
-0.5
77
93
108
124
139
155
170
186
201
217
232
247
263
278
294
309
325
340
356
371
387
402
418
433
449
464
479
495
510
526
541
557
572
588
603
619
634
650
665
681
696
711
727
742
758
773
789
804
820
835
-0.4
69
82
96
110
124
137
151
165
178
192
206
220
233
247
261
275
288
302
316
329
343
357
371
384
398
412
426
439
453
467
480
494
508
522
535
549
563
577
590
604
618
632
645
659
673
686
700
714
728
741
-0.3
61
73
85
97
110
122
134
146
158
171
183
195
207
219
232
244
256
268
280
292
305
317
329
341
353
366
378
390
402
414
426
439
451
463
475
487
500
512
524
536
548
561
573
585
597
609
621
634
646
658
-0.2
54
65
76
87
97
108
119
130
141
151
162
173
184
195
206
216
227
238
249
260
270
281
292
303
314
324
335
346
357
368
379
389
400
411
422
433
443
454
465
476
487
498
508
519
530
541
552
562
573
584
-0.1
48
58
67
77
86
96
106
115
125
134
144
154
163
173
182
192
202
211
221
230
240
250
259
269
278
288
298
307
317
326
336
346
355
365
374
384
394
403
413
422
432
442
451
461
470
480
490
499
509
518
187
-------
Table 44. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
0.0
43
51
60
68
77
85
94
102
111
119
128
136
145
153
162
170
179
187
196
205
213
222
230
239
247
256
264
273
281
290
298
307
315
324
332
341
349
358
366
375
383
392
400
409
418
426
435
443
452
460
0.1
38
45
53
61
68
76
83
91
98
106
113
121
129
136
144
151
159
166
174
182
189
197
204
212
219
227
234
242
250
257
265
272
280
287
295
303
310
318
325
333
340
348
355
363
371
378
386
393
401
408
0.2
34
40
47
54
60
67
74
81
87
94
101
107
114
121
128
134
141
148
154
161
168
175
181
188
195
201
208
215
222
228
235
242
248
255
262
269
275
282
289
295
302
309
316
322
329
336
342
349
356
363
0.3
30
36
42
48
54
60
66
72
77
83
89
95
101
107
113
119
125
131
137
143
149
155
161
167
173
179
185
191
197
203
209
215
220
226
232
238
244
250
256
262
268
274
280
286
292
298
304
310
316
322
0.4
26
32
37
42
48
53
58
63
69
74
79
85
90
95
100
106
111
116
122
127
132
138
143
148
153
159
164
169
175
180
185
190
196
201
206
212
217
222
227
233
238
243
249
254
259
264
270
275
280
286
Partition Coefficient (Kow)
0.5
23
28
33
38
42
47
52
56
61
66
70
75
80
85
89
94
99
103
108
113
117
122
127
131
136
141
146
150
155
160
164
169
174
178
183
188
192
197
202
207
211
216
221
225
230
235
239
244
249
254
0.6
21
25
29
33
38
42
46
50
54
58
63
67
71
75
79
83
88
92
96
100
104
108
113
117.
121
125
129
133
138
142
146
150
154
158
163
167
171
175
179
183
188
192
196
200
204
208
213
217
221
225
0.7
18
22
26
30
33
37
41
44
48
52
55
59
63
67
70
74
78
81
85
89
92
96
100
104
107
111
115
118
122
126
129
133
137
141
144
148
152
155
159
163
166
170
174
178
181
185
189
192
196
200
0.8
16
20
23
26
30
33
36
39
43
46
49
53
56
59
62
66
69
72
76
79
82
85
89
92
95
98
102
105
108
112
115
118
121
125
128
131
135
138
141
144
148
151
154
158
161
164
167
171
174
177
0.9
15
17
20
23
26
29
32
35
38
41
44
47
50
52
55
58
61
64
67
70
73
76
79
82
85
87
90
93
96
99
102
105
108
111
114
117
119
122
125
128
131
134
137
140
143
146
149
152
154
157
188
-------
Table 44. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
1.0
13
16
18
21
23
26
28
31
34
36
39
41
44
47
49
52
54
57
59
62
65
67
70
72
75
78
80
83
85
88
91
93
96
98
101
103
106
109
111
114
116
119
122
124
127
129
132
134
137
140
1.1
11
14
16
18
21
23
25
28
30
32
34
37
39
41
44
46
48
51
53
55
57
60
62
64
67
69
71
73
76
78
80
83
85
87
90
92
94
96
99
101
103
106
108
110
112
115
117
119
122
124
1.2
10
12
14
16
18
20
22
24
26
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
73
75
77
79
82
84
86
88
90
92
94
96
98
100
102
104
106
108
110
1.3
9
11
13
14
16
18
20
22
24
25
27
29
31
33
34
36
38
40
42
43
45
47
49
51
52
54
56
58
60
61
63
65
67
69
71
72
74
76
78
80
81
83
85
87
89
90
92
94
96
98
1.4
8
10
11
13
14
16
18
19
21
22
24
26
27
29
31
32
34
35
37
39
40
42
43
45
47
48
50
51
53
55
56
58
59
61
63
64
66
67
69
71
72
74
75
77
79
80
82
83
85
87
Partition Coefficient (Kow)
1.5
7
9
10
11
13
14
16
17
19
20
21
23
24
26
27
28
30
31
33
34
36
37
38
40
41
43
44
46
47
48
50
51
53
54
56
57
58
60
61
63
64
66
67
68
70
71
73
74
76
77
1.6
6
8
9
10
11
13
14
15
16
18
19
20
22
23
24
25
27
28
29
30
32
33
34
35
37
38
39
40
42
43
44
46
47
48
49
51
52
53
54
56
57
58
59
61
62
63
65
66
67
68
1.7
6
7
8
9
10
11
12
13
15
16
17
18
19
20
21
22
24
25
26
27
28
29
30
31
33
34
35
36
37
38
39
40
42
43
44
45
46
47
48
49
51
52
53
54
55
56
57
58
59
61
1.8
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
1.9
4
5
6
7
8
9
10
11
11
12
13
14
15
16
17
18
19
19
20
21
22
23
24
25
26
27
27
28
29
30
31
32
33
34
34
35
36
37
38
39
40
41
42
42
43
44
45
46
47
48
189
-------
Table 44. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
2.0
3.9
4.7
5o5
6.3
7.1
7.9
8.6
9.4
10.2
11.0
11.8
12.6
13.3
14.1
14.9
15.7
16.5
17.3
18.1
18.8
19.6
20.4
21.2
22.0
22.8
23.6
24.3
25.1
25.9
26.7
27.5
28.3
29.0
29.8
30.6
31.4
32.2
33.0
33.8
34.5
35.3
36.1
36.9
37.7
38.5
39.3
40.0
40.8
41.6
42.4
2.1
3.5
4.2
4.9
5.6
6.3
7.0
7.7
8.4
9.1
9.8
10.5
11.1
11.8
12.5
13.2
13.9
14.6
15.3
16.0
16.7
17.4
18.1
18.8
19.5
20.2
20.9
21.6
22.3
23.0
23.7
24.4
25.1
25.8
26.5
27.2
27.9
28.6
29.3
30.0
30.7
31.4
32.1
32.8
33.4
34.1
34.8
35.5
36.2
36.9
37.6
2.2
3.1
3.7
4.3
4.9
5.6
6.2
6.8
7.4
8.0
8.7
9.3
9.9
10.5
11.1
11.8
12.4
13.0
13.6
14.2
14.8
15.5
16.1
16.7
17.3
17.9
18.6
19.2
19.8
20.4
21.0
21.6
22.3
22.9
23.5
24.1
24.7
25.4
26.0
26.6
27.2
27.8
28.5
29.1
29.7
30.3
30.9
31.5
32.2
32.8
33.4
2.3
2.7
3.3
3.8
4.4
4.9
5.5
6.0
6.6
7.1
7.7
8.2
8.8
9.3
9.9
10.4
11.0
11.5
12.1
12.6
13.2
13.7
14.3
14.8
15.4
15.9
16.5
17.0
17.6
18.1
18.7
19.2
19.8
20o3
20.9
21.4
22.0
22.5
23.1
23.6
24.2
24.7
25.3
25.8
26.4
26.9
27.4
28.0
28.5
29.1
29.6
2.4
2.4
2.9
3.4
3.9
4.4
4.9
5.4
5.8
6.3
6.8
7.3
7.8
8.3
8.8
9.3
9.7
10.2
10.7
11.2
11.7
12.2
12.7
13.2
13.6
14.1
14.6
15.1
15.6
16.1
16.6
17.1
17.5
18.0
18.5
19.0
19.5
20.0
20.5
21.0
21.4
21.9
22.4
22.9
23.4
23.9
24.4
24.9
25.3
25.8
26.3
Partition Coefficient (Kow)
2.5
2.2
2.6
3.0
3.5
3.9
4.3
4.8
5.2
5.6
6.1
6.5
6.9
7.4
7.8
8.2
8.7
9.1
9.5
9.9
10.4
10.8
11.2
11.7
12.1
12.5
13.0
13.4
13.8
14.3
14.7
15.1
15.6
16.0
16.4
16.9
17.3
17.7
18.2
18.6
19.0
19.5
19.9
20.3
20.8
21.2
21.6
22.1
22.5
22.9
23.4
2.6
1.9
2.3
2.7
3.1
3.5
3.8
4.2
4.6
5.0
5.4
5.8
6.1
6.5
6.9
7.3
7.7
8.1
8.4
8.8
9.2
9.6
10.0
10.4
10.7
11.1
11.5
11.9
12.3
12.7
13.1
13.4
13.8
14.2
14.6
15.0
15.4
15.7
16.1
16.5
16.9
17.3
17.7
18.0
18.4
18.8
19.2
19.6
20.0
20.3
20.7
2.7
1.7
2.0
2.4
2.7
3.1
3.4
3.7
4.1
4.4
4.8
5.1
5.5
5.8
6.1
6.5
6.8
7.2
7.5
7.8
8.2
8.5
8.9
9.2
9.5
9.9
10.2
10.6
10.9
11.2
11.6
11.9
12.3
12.6
12.9
13.3
13.6
14.0
14.3
14.7
15.0
15.3
15.7
16.0
16.4
16.7
17.0
17.4
17.7
18.1
18.4
2.8
1.5
1.8
2.1
2.4
2.7
3.0
3.3
3.6
3.9
4.2
4.5
4.8
5.1
5.4
5.7
6.0
6.4
6.7
7.0
7.3
7.6
7.9
8.2
8.5
8.8
9.1
9.4
9.7
10.0
10.3
10.6
10.9
11.2
11.5
11.8
12.1
12.4
12.7
13.0
13.3
13.6
13.9
14.2
14.5
14.8
15.1
15.4
15.7
16.0
16.3
2.9
1.3
1.6
1.9
2.1
2.4
2.7
3.0
3.2
3.5
3.8
4.0
4.3
4.6
4.8
5.1
5.4
5.6
5.9
6.2
6.4
6.7
7.0
7.2
7.5
7.8
8.1
8.3
8.6
8.9
9.1
9.4
9.7
9.9
10.2
10.5
10.7
11.0
11.3
11.5
11.8
12.1
12.3
12.6
12.9
13.2
13.4
13.7
14.0
14.2
14.5
190
-------
Table 44. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
3.0
1.2
1.4
1.7
1.9
2.1
2.4
2.6
2.9
3.1
3.3
3.6
3.8
4.1
4.3
4.5
4.8
5.0
5.2
5.5
5.7
6.0
6.2
6.4
6.7
6.9
7.1
7.4
7.6
7.9
8.1
8.3
8.6
8.8
9.1
9,3
9.5
9.8
10.0
10.2
10.5
10.7
11.0
11.2
11.4
11.7
11.9
12.2
12.4
12.6
12.9
3.1
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.4
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.6
6.8
7.0
7.2
7.4
7.6
7.8
8*0
8.2
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.0
11.2
11.4
3.2
0.9
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.7
4.9
5.1
5.3
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
6.9
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
9.9
10.1
3.3
0.8
1.0
1.2
1.3
1.5
1.7
1.8
2.0
2.2
2.3
2.5
2.7
2.8
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.2
4.3
4.5
4.7
4.8
5,0
5.2
5.3
5.5
5.7
5.8
6.0
6.2
6.3
6.5
6,7
6.8
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.2
8.3
8.5
8.7
8.8
9.0
3.4
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.1
3.3
3.4
3.5
3.7
3.8
4.0
4.1
4.3
4.4
4.6
4.7
4.9
5.0
5.2
5.3
5.5
5.6
5.8
5.9
6.1
6.2
6.4
6.5
6.7
6.8
7.0
7.1
7.2
7.4
7.5
7.7
7.8
8.0
Partition Coefficient (Kow)
3.5
0.7
0.8
0.9
1.1
1.2
1.3
1.4
1.6
1.7
1.8
2.0
2.1
2.2
2.4
2.5
2.6
2.8
2.9
3.0
3.2
3.3
3.4
3.5
3.7
3.8
3.9
4.1
4.2
4.3
4.5
4.6
4.7
4.9
5.0
5.1
5.3
5.4
5.5
5.6
5.8
5.9
6.0
6.2
6.3
6.4
6.6
6.7
6.8
7.0
7.1
3.6
0.6
0.7
0.8
0.9
1.0
1.2
1.3
1.4
1.5
1.6
1.7
1.9
2.0
2.1
2.2
2.3
2.4
2.6
2.7
2.8
2.9
3.0
3.1
3.3
3.4
3.5
3.6
3.7
3.8
4.0
4.1
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.1
5.2
5.4
5.5
5.6
5.7
5.8
5.9
6.1
6.2
6.3
3.7
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.5
5.6
3.8
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
3.9
0.4
0.5
0.6
0.7
0.7
0.8
0.9
1.0
1.1
1.1
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.9
2.0
2.0
2.1
2.2
2.3
2.4
2.4
2.5
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.3
3.4
3.5
3.6
3.7
3.7
3.8
3.9
4.0
4.1
4.2
4.2
4.3
4.4
191
-------
Table 44. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water
4.0
0.36
0.43
0.51
0.58
0.65
0.72
0.80
0.87
0.94
1.01
1.08
1.16
1.23
1.30
1.37
1.45
1.52
1.59
1.66
1.74
1.81
1.88
1.95
2.03
2.10
2.17
2.24
2.31
2.39
2.46
2.53
2.60
2.68
2.75
2.82
2.89
2.97
3.04
3.11
3.18
3.25
3.33
3.40
3.47
3.54
3.62
3.69
3.76
3.83
3.91
4.1
0.32
0.39
0,45
0.51
0.58
0.64
0.71
0.77
0.83
0.90
0.96
1.03
1.09
1.16
1.22
1.28
1.35
1.41
1.48
1.54
1.60
1.67
1.73
1.80
1.86
1.93
1.99
2.05
2.12
2.18
2.25
2.31
2.38
2.44
2.50
2.57
2.63
2.70
2.76
2.82
2.89
2.95
3.02
3.08
3.15
3.21
3.27
3.34
3.40
3.47
4.2
0.28
0.34
0.40
0.46
0.51
0.57
0.63
0.68
0.74
0.80
0.85
0.91
0.97
1.03
1.08
1.14
1.20
1.25
1.31
1.37
1.42
1.48
1.54
1.60
1.65
1.71
1.77
1.82
1.88
1.94
1.99
2.05
2.11
2'. 17
2.22
2.28
2.34
2.39
2.45
2.51
2.56
2.62
2.68
2.74
2.79
2.85
2.91
2.96
3.02
3.08
4.3
0.25
0.30
0.35
0.40
0.46
0.51
0.56
0.61
0.66
0.71
0.76
0.81
0.86
0.91
0.96
1.01
1.06
1.11
1.16
1.21
1.26
1.32
1.37
1.42
1.47
1.52
1.57
1.62
1.67
1,72
1.77
1.82
1.87
1.92
1.97
2.02
2.07
2.12
2.17
2.23
2.28
2.33
2.38
2.43
2.48
2.53
2.58
2.63
2.68
2.73
4.4
0.22
0.27
0.31
0.36
0.40
0.45
0.49
0.54
0.58
0.63
0.67
0.72
0.76
0.81
0.85
0.90
0.94
0.99
1.03
1.08
1.12
1.17
1.21
1.26
1.30
1.35
1.39
1.44
1.48
1.53
1.57
1.62
1.66
1.71
1.75
1.80
1.84
1.89
1.93
1.98
2.02
2.07
2.11
2.15
2.20
2.24
2.29
2.33
2.38
2.42
Partition Coefficient (Kow)
4.5
0.20
0.24
0.28
0.32
0.36
0.40
0.44
0.48
0.52
0.56
0.60
0.64
0.68
0.72
0.76
0.80
0.84
0.88
0.92
0.96
1.00
1.04
1.08
1.12
1.16
1.20
1.24
1.28
1.31
1.35
1.39
1.43
1.47
Io51
1.55
1.59
1.63
1.67
1.71
1.75
1.79
1.83
1.87
1.91
1.95
1.99
2.03
2.07
2.11
2.15
4.6
0.18
0.21
0.25
0.28
0.32
0.35
0.39
0.42
0.46
0.50
0.53
0.57
0.60
0.64
0.67
0.71
0.74
0.78
0.81
0.85
0.88
0.92
0.95
0.99
1.03
1.06
1.10
1.13
1.17
1.20
1.24
1.27
1.31
1.34
1.38
1.41
1.45
1.49
1.52
1.56
1.59
1.63
1.66
1.70
1.73
1.77
1.80
1.84
1.87
1.91
4.7
0.16
0.19
0.22
0.25
0.28
0.31
0.35
0.38
0.41
0.44
0.47
0.50
0.53
0.57
0.60
0.63
0.66
0.69
0.72
0.75
0.78
0.82
0.85
0.88
0.91
0.94
0.97
1.00
1.04
1.07
1.10
1.13
1.16
1.19
1.22
1.26
1.29
1.32
1.35
1.38
1.41
1.44
1.48
1.51
1.54
1.57
1.60
1.63
1.66
1.70
4.8
0.14
0.17
0.20
0.22
0.25
0.28
0.31
0.33
0.36
0.39
0.42
0.45
0.47
0.50
0.53
0.56
0.59
0.61
0.64
0.67
0.70
0.72
0.75
0.78
0.81
0.84
0.86
0.89
0.92
0.95
0.98
1.00
1.03
1.06
1.09
1.11
1.14
1.17
1.20
1.23
1.25
1.28
1.31
1.34
1.37
1.39
1.42
1.45
1.48
1.50
4.9
0.12
0.15
0.17
0.20
0.22
0.25
0.27
0.30
0.32
0.35
0.37
0.40
0.42
0.45
0.47
0.49
0.52
0.54
0.57
0.59
0.62
0.64
0.67
0.69
0.72
0.74
0.77
0.79
0.82
0.84
0.87
0.89
0.92
0.94
0.96
0.99
1.01
1.04
1.06
1.09
1.11
1.14
1.16
1.19
1.21
1.24
1.26
1.29
1.31
1.34
192
-------
Table 45. List of Phosphate Esters used by Nabholz (1985 AND 1986),
to develop the Fish 96-h LC50 SAR (mortality).
PHOSPHATE ESTER
Tris (betachloroethyl)
PMN 85-730
Tris(dichloropropyl)
Tris (2,3 -dibromopropy 1 )
Tributyl
Triphenyl
96-h LC50
(mg/L)
210
90
21
3.6
5.1
1.33
1.45
11.0
8.18
8.8
9.6
11.8
11.4
0.87
0.70
1.2
log
Kow
0.92
0.92
1.80
2.67
2.67
3.51
3.51
3.53
3.53
3.53
3.53
3.53
3.53
4.63
4.63
4.63
193
-------
194
-------
PHTHALATE ESTERS
FISH 96-h LC50 (Mortality)
ESTIMATED TOXICITY. Use the SAR for Esters, page 177, and the
associated tables for estimating toxicity.
APPLICATION:
The SAR for Esters can be used to estimate toxicity for the
following phthalate esters:
1. Aliphatic diesters
2. Aromatic diesters
3. Aliphatic-aromatic diesters
4. Phthalates, derived from aliphatic
alcohols and phenol.
OTHER APPLICATIONS: None at present
LIMITATIONS:
This SAR was developed on esters within the log Kow range
of 0.18 to 5.07 and a molecular weight range of 74 to 318. Use
of the SAR to predict toxicity for esters whose values are
outside the above ranges should be done with caution. For esters
with log Kow values greater than 5.0, a test duration greater
than 96 hours may be required for proper expression of toxicity.
Under these circumstances, the appropriate SARs to use are the
Fish 14-day LC50 by Konemann, (page 23) and the daphnid 16-d
LC50 and EC50 of Hermans et al. (pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 96 hours.
REFERENCE:
Veith G, D DeFoe and M Knuth. 1984. Structure-activity
relationships for screening organic chemicals for potential
ecotoxicity effects. Drug Metabolism Reviews 15(7) 1295-1303.
195
-------
Table 46. List of Phthalates used to develop the Fish 96-h LC50
SAR from Veith et al. (1984).
Chemical
Dimethyl-2-nitro-p-phthalate
Dimethyl-2-amino-p-phthalate
diethyl-o-phthalate
Di-n-butyl-o-phthalate
Di-n-butyl-m-phthalate
Diphenyl-1-phthalate
Di-2 -ethy Ihexy 1-o-phthalate
Di-n-octyl-o-phthalate
Di-n-octyl-m-phthalate
Di-n-octyl-p-phthalate
96-h LC50
(mg/L)
6.52
8.94
30.0
1.10
0.90
0.80
*
*
*
*
log
Kow
2.28
2.65
2.69
4.74
4.74
5.07
7.06
7.06
7.06
7.06
* No Fish mortality in saturated solutions.
196
-------
PHTHALATE ESTERS
DAPHNID 48-h LC50 (Mortality)
ESTIMATED TOXICITY. Use the daphnid 48-h LC50 SAR of Hermans,
et al. page 41 and the associated tables of toxicity for
estimating the toxicity of phthalate esters.
APPLICATION:
The daphnid 48-h LC50 SAR of Hermans et al. can be used to
estimate toxicity for the following phthalate esters:
1. Aliphatic diesters
2. Aromatic diesters
3. Aliphatic-aromatic diesters
4. Phthalates, derived from aliphatic
alcohols and phenol.
OTHER APPLICATIONS: None at present
LIMITATIONS:
This SAR was developed on esters with log Kow values less
than 5.0. For esters with log~K"ow values greater than 5.0, a
test duration greater than 48 hours may be required for proper
expression of toxicity. Under these circumstances, the
appropriate SARs to use are the daphnid 16-d LC50 and 16-d EC50
of Hermans et al. (pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in a
saturated solution during an exposure period of 48 hours.
REFERENCE:
Nabholz JV. 1987. The acute and chronic toxicity of dialkyl
phthalate esters to daphnids. Interagency memorandum to "Whom it
may concern". Washington, DC: Office of Toxic Substances,
Environmental Effects Branch, Health and Environmental Review
Division (TS-796), United States Environmental Protection Agency,
20460-0001.
197
-------
Table 47. List of Phthalates used by Nabholz (1987) to develop
the Daphnid 48-h LC50 SAR.
PHTHALATE
Dimethyl
Diethyl
Di-n-butyl-ortho
Di-n-butyl-ortho
Butyl -benzyl
Butyl -benzyl
Butyl -benzyl
Butyl-benzyl
Butyl-benzyl
Butyl-benzyl
Dihexyl
Butyl-2-ethylhexyl
Di- ( n-hexyl , n-octyl , n-decyl )
Di-(2-ethylhexyl)
Di-(2-ethylhexyl)
Diisooctyl
Di-( n-octyl)
Di- (heptyl , nonyl , undecyl )
Diisononyl
Diisodecyl
Diisodecyl
Diundecyl
Ditridecyl
48-h LC50
(mg/L)
>52.0
90
3.4
5.2
1.83
3.7
1.6
1.0
2.4
1.7
*
*
*
*
*
*
*
*
*
*
*
*
*
log
Kow
1.52
2.57
4.69
4.69
4.87
4.87
4.87
4.87
4.87
4.87
6.80
7.93
8.57
8.66
8.66
8.66
8.92
9.59
9.72
10.78
10.78
12.10
14.21
* No Daphnid mortality in saturated solutions.
198
-------
PHTHALATE ESTERS
DAPHNID 21-d NEC (Reproduction)
ESTIMATED TOXICITY. Use the Daphnid 16-d EC50 SAR of Hermans, et
al. page 65, and associated tables of toxicity for estimating
the toxicity of phthalate esters.
APPLICATION:
The daphnid 16-d EC50 SAR of Hermans, et al. can be used to
estimate toxicity for the following phthalate esters:
1. Aliphatic diesters
2. Aromatic diesters
3. Aliphatic-aromatic diesters
4. Phthalates, derived from aliphatic
alcohols and phenol.
OTHER APPLICATIONS: None at present
LIMITATIONS:
This SAR was developed for esters with log Kow values of less
than 8.0. If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), effects would not be expected in a saturated solution
during an exposure period of 21 days. For phthalate esters with
log Kow values greater than 8.0, no effects are expected at
saturation.
REFERENCE:
Nabholz JV. 1987. The acute and chronic toxicity of dialkyl
phthalate esters to daphnids. Interagency memorandum to "Whom it
may concern". Washington, DC: Office of Toxic Substances,
Environmental Effects Branch, Health and Environmental Review
Division (TS-796), United States Environmental Protection Agency,
20460-0001.
199
-------
Table 48. List of Phthalates used by Nabholz (1987) to develop
the Daphnid 21-d NEC SAR.
PHTHALATE
Dimethyl
Diethyl
Di-n-butyl -ortho
Di-n-butyl-ortho
Di-n-butyl-ortho
Di-n-butyl-iso
Di-n-butyl-tere
Butyl-benzyl
Butyl-benzyl
Dihexyl
Butyl-2-ethylhexyl
Di- (n-hexyl , n-octyl , n-decyl )
Di-(2-ethylhexyl)
Di-(2-ethylhexyl)
Diisooctyl
Di-( n-octyl)
Di-(heptyl, nonyl, undecyl)
Dlisononyl
Diisodecyl
Diisodecyl
Diundecyl
Ditridecyl
NEC
(mg/L)
15
38
1.0
1.4
1.5
0.15
0.32
0.63
0.44
*
*
*
*
*
*
*
*
*
*
*
*
*
log
Kow
1.52
2.57
4.69
4.69
4.69
5.53
5.53
4.87
4.87
6.80
7.93
8.57
8.66
8.66
8.66
8.92
9.59
9.72
10.78
10.78
12.10
14.21
* No daphnid systemic effects in saturated solutions.
200
-------
CHLOROPHENOLS
FISH 96-h LC50 at pH 6.1 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 49 from the SAR reported by Konemann and Musch
(1981). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Konemann and
Musch is:
log (1/LC50) - 0.75 log Kow - 3.51
LC50 is in micromoles per liter. n=ll; Coefficient of
Determination (R2) = 0.984
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of phenols:
1. Phenol
2. Chlorophenols
OTHER APPLICATIONS:
Generally, this SAR may be applicable to other classes
of phenols, such as:
1. Halogenated Phenols
2. Substituted Phenols
LIMITATIONS:
This SAR may be used for chemicals with log Kow values less
than 5.0. For chemicals with higher log Kow values, a test
duration of greater than 96 hours may be required for proper
expression of toxicity. If the toxicity value obtained by the
use of this SAR exceeds the water solubility of the compound
(measured or estimated), mortalities of 50% would not be expected
in a saturated solution during an exposure period of 96 hours.
Under these circumstances, the appropriate SARs to use are the
Fish 14-d LC50 by Konemann, (page 23) and the daphnid 16-d LC50
and EC50 of Hermans, et al. (pages 55 and 65).
REFERENCE:
Konemann H and A Musch. 1981. Quantitative structure-activity
relationships in fish toxicity studies. Part 2: the influence
of pH on the SAR of Chlorophenols. Toxicology 19:223-228.
201
-------
Table 49. Chlorophenols (pH 6.1): Fish 96-h LC50 values (mg/L)
based on a SAR developed by Konemann and Musch (1981).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
-1.0
910
1092
1274
1456
1638
1820
2002
2184
2366
2548
2730
2912
3093
3275
3457
3639
3821
4003
4185
4367
4549
4731
4913
5095
5277
5459
5641
5823
6005
6187
6369
6551
6733
6915
7097
7279
7461
7643
7825
8007
8189
8371
8553
8735
8917
9099
9280
9462
9644
9826
-0.9
766
919
1072
1225
1378
1531
1684
1837
1990
2144
2297
2450
2603
2756
2909
3062
3215
3368
3521
3675
3828
3981
4134
4287
4440
4593
4746
4899
5053
5206
5359
5512
5665
5818
5971
6124
6277
6431
6584
6737
6890
7043
7196
7349
7502
7655
7809
7962
8115
8268
-0.8
644
773
902
1031
1159
1288
1417
1546
1675
1804
1932
2061
2190
2319
2448
2576
2705
2834
2963
3092
3221
3349
3478
3607
3736
3865
3994
4122
4251
4380
4509
4638
4767
4895
5024
5153
5282
5411
5539
5668
5797
5926
6055
6184
6312
6441
6570
6699
6828
6957
-0.7
542
650
759
867
976
1084
1192
1301
1409
1517
1626
1734
1843
1951
2059
2168
2276
2385
2493
2601
2710
2818
2927
3035
3143
3252
3360
3469
3577
3685
3794
3902
4011
4119
4227
4336
4444
4552
4661
4769
4878
4986
5094
5203
5311
5420
5528
5636
5745
5853
-0.6
456
547
638
730
821
912
1003
1094
1186
1277
1368
1459
1550
1642
1733
1824
1915
2006
2098
2189
2280
2371
2462
2554
2645
2736
2827
2918
3010
3101
3192
3283
3374
3466
3557
3648
3739
3830
3922
4013
4104
4195
4286
4378
4469
4560
4651
4742
4834
4925
-0.5
384
460
537
614
691
767
844
921
998
1074
1151
1228
1305
1381
1458
1535
1611
1688
1765
1842
1918
1995
2072
2149
2225
2302
2379
2456
2532
2609
2686
2763
2839
2916
2993
3069
3146
3223
3300
3376
3453
3530
3607
3683
3760
3837
3914
3990
4067
4144
-0.4
323
387
452
517
581
646
710
775
839
904
968
1033
1098
1162
1227
1291
1356
1420
1485
1550
1614
1679
1743
1808
1872
1937
2002
2066
2131
2195
2260
2324
2389
2453
2518
2583
2647
2712
2776
2841
2905
2970
3035
3099
3164
3228
3293
3357
3422
3487
-0.3
272
326
380
435
489
543
598
652
706
761 .
815
869
924
978
1032
1086
1141
1195
1249
1304
1358
1412
1467
1521
1575
1630
1684
1738
1793
1847
1901
1956
2010
2064
2119
2173
2227
2282
2336
2390
2445
2499
2553
2608
2662
2716
2771
2825
2879
2934
-0.2
229
274
320
366
411
457
503
549
594
640
686
731
111
823
868
914
960
1006
1051
1097
1143
1188
1234
1280
1326
1371
1417
1463
1508
1554
1600
1646
1691
1737
1783
1828
1874
1920
1965
2011
2057
2103
2148
2194
2240
2285
2331
2377
2423
2468
-0.1
192
231
269
308
346
385
423
462
500
538
577
615
654
692
731
769
808
846
885
923
961
1000
1038
1077
1115
1154
1192
1231
1269
1308
1346
1385
1423
1461
1500
1538
1577
1615
1654
1692
1731
1769
1808
1846
1884
1923
1961
2000
2038
2077
202
-------
Table 49. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
0.0
162
194
227
259
291
324
356
388
421
453
485
518
550
582
615
647
680
712
744
777
809
841
874
906
938
971
1003
1035
1068
1100
1133
1165
1197
1230
1262
1294
1327
1359
1391
1424
1456
1489
1521
1553
1586
1618
1650
1683
1715
1747
0.1
136
163
191
218
245
272
299
327
354
381
408
436
463
490
517
545
572
599
626
653
681
708
735
762
790
817
844
871
898
926
953
980
1007
1035
1062
1089
1116
1144
1171
1198
1225
1252
1280
1307
1334
1361
1389
1416
1443
1470
0.2
115
137
160
183
206
229
252
275
298
321
344
367
389
412
435
458
481
504
527
550
573
596
619
641
664
687
710
733
756
779
802
825
848
871
893
916
939
962
985
1008
1031
1054
1077
1100
1123
1145
1168
1191
1214
1237
0.3
96
116
135
154
173
193
212
231
251
270
289
308
328
347
366
386
405
424
443
463
482
501
520
540
559
578
598
617
636
655
675
694
713
732
752
771
790
810
829
848
867
887
906
925
944
964
983
1002
1022
1041
0.4
81
97
114
130
146
162
178
195
211
227
243
259
276
292
308
324
341
357
373
389
405
422
438
454
470
487
503
519
535
551
568
584
600
616
633
649
665
681
697
714
730
746
762
778
795
811
827
843
860
876
0.5
68
82
96
109
123
136
150
164
111
191
205
218
232
246
259
273
287
300
314
327
341
355
368
382
396
409
423
437
450
464
478
491
505
519
532
546
559
573
587
600
614
628
641
655
669
682
696
710
723
737
0.6
57
69
80
92
103
115
126
138
149
161
172
184
195
207
218
230
241
253
264
276
287
299
310
321
333
344
356
367
379
390
402
413
425
436
448
459
471
482
494
505
517
528
540
551
563
574
586
597
609
620
0.7
48
58
68
77
87
97
106
116
126
135
145
155
164
174
184
193
203
213
222
232
242
251
261
270
280
290
299
309
319
328
338
348
357
367
377
386
396
406
415
425
435
444
454
464
473
483
493
502
512
522
0.8
41
49
57
65
73
81
89
98
106
114
122
130
138
146
154
163
171
179
187
195
203
211
219
228
236
244
252
260
268
276
284
293
301
309
317
325
333
341
350
358
366
374
382
390
398
406
415
423
431
439
0.9
34
41
48
55
62
68
75
82
89
96
103
109
116
123
130
137
144
150
157
164
171
178
185
191
198
205
212
219
226
233
239
246
253
260
267
274
280
287
294
301
308
315
321
328
335
342
349
356
362
369
203
-------
Table 49. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
29
35
40
46
52
58
63
69
75
81
86
92
98
104
109
115
121
127
132
138
144
150
155
161
167
173
178
184
190
196
201
207
213
219
224
230
236
242
247
253
259
265
270
276
282
288
293
299
305
311
1.1
24
29
34
39
44
48
53
58
63
68
73
77
82
87
92
97
102
107
111
116
121
126
131
136
140
145
150
155
160
165
169
174
179
184
189
194
199
203
208
213
218
223
228
232
237
242
247
252
257
261
1.2
20
24
29
33
37
41
45
49
53
57
61
65
69
73
77
81
86
90
94
98
102
106
110
114
118
122
126
130
134
139
143
147
151
155
159
163
167
171
175
179
183
187
191
196
200
204
208
212
216
220
1.3
17
21
24
27
31
34
38
41
45
48
51
55
58
62
65
69
72
75
79
82
86
89
93
96
99
103
106
110
113
117
120
123
127
130
134
137
141
144
147
151
154
158
161
165
168
171
175
178
182
185
1.4
14
17
20
23
26
29
32
35
37
40
43
46
49
52
55
58
61
63
66
69
72
75
78
81
84
87
89
92
95
98
101
104
107
110
112
115
118
121
124
127
130
133
136
138
141
144
147
150
153
156
1.5
12
15
17
19
22
24
27
29
32
34
36
39
41
44
46
49
51
53
56
58
61
63
66
68
70
73
75
78
80
83
85
87
90
92
95
97
99
102
104
107
109
112
114
116
119
121
124
126
129
131
1.6
10
12
14
16
18
20
22
25
27
29
31
33
35
37
39
41
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
74
76
78
80
82
84
86
88
90
92
94
96
98
100
102
104
106
108
110
1.7
9
10
12
14
15
17
19
21
22
24
26
27
29
31
33
34
36
38
40
41
43
45
46
48
50
52
53
55
57
58
60
62
64
65
67
69
70
72
74
76
77
79
81
82
84
86
88
89
91
93
1.8
7
9
10
12
13
14
16
17
19
20
22
23
25
26
27
29
30
32
33
35
36
38
39
40
42
43
45
46
48
49
51
52
53
55
56
58
59
61
62
64
65
66
68
69
71
72
74
75
77
78
1.9
6
7
9
10
11
12
13
15
16
17
18
19
21
22
23
24
26
27
28
29
30
32
33
34
35
36
38
39
40
41
43
44
45
46
47
49
50
51
52
54
55
56
57
58
60
61
62
63
64
66
204
-------
Table 49. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
2.0
5.1
6.1
7.2
8.2
9.2
10.2
11.3
12.3
13.3
14.3
15.3
16.4
17.4
18.4
19.4
20.5
21.5
22.5
23.5
24.6
25.6
26.6
27.6
28.7
29.7
30.7
31.7
32.7
33.8
34.8
35.8
36.8
37.9
38.9
39.9
40.9
42.0
43.0
44.0
45.0
46.0
47.1
48.1
49.1
50.1
51.2
52.2
53.2
54.2
55.3
2.1
4.3
5.2
6.0
6.9
7.7
8.6
9.5
10.3
11.2
12.1
12.9
13.8
14.6
15.5
16.4
17.2
18.1
18.9
19.8
20.7
21.5
22.4
23.2
24.1
25.0
25.8
26.7
27.6
28.4
29.3
30.1
31.0
31.9
32.7
33.6
34.4
35.3
36.2
37.0
37.9
38.7
39.6
40.5
41.3
42.2
43.0
43.9
44.8
45.6
46.5
2.2
3.6
4.3
5.1
5.8
6.5
7.2
8.0
8.7
9.4
10.1
10.9
11.6
12.3
13.0
13.8
14.5
15.2
15.9
16.7
17.4
18.1
18.8
19.6
20.3
21.0
21.7
22.5
23.2
23.9
24.6
25.4
26.1
26.8
27.5
28.3
29.0
29.7
30.4
31.2
31.9
32.6
33.3
34.0
34.8
35.5
36.2
36.9
37.7
38.4
39.1
2.3
3.0
3.7
4.3
4.9
5.5
6.1
6.7
7.3
7.9
8.5
9.1
9.8
10.4
11.0
11.6
12.2
12.8
13.4
14.0
14.6
15.2
15.8
16.5
17.1
17.7
18.3
18.9
19.5
20.1
20.7
21.3
21.9
22.6
23.2
23.8
24.4
25.0
25.6
26.2
26.8
27.4
28.0
28.6
29.3
29.9
30.5
31.1
31.7
32.3
32.9
2.4
2.6
3.1
3.6
4.1
4.6
5.1
5.6
6.2
6.7
7.2
7.7
8.2
8.7
9.2
9.7
10.3
10.8
11.3
11.8
12.3
12.8
13.3
13.8
14.4
14.9
15.4
15.9
16.4
16.9
17.4
18.0
18.5
19.0
19.5
20.0
20.5
21.0
21.5
22.1
22.6
23.1
23.6
24.1
24.6
25.1
25.6
26.2
26.7
27.2
27.7
2.5
2.2
2.6
3.0
3.5
3.9
4.3
4.7
5.2
5.6
6.0
6.5
6.9
7.3
7.8
8.2
8.6
9.1
9.5
9.9
10.4
10.8
11.2
11.7
12.1
12.5
12.9
13.4
13.8
14.2
14.7
15.1
15.5
16.0
16.4
16.8
17.3
17.7
18.1
18.6
19.0
19.4
19.8
20.3
20.7
21.1
21.6
22.0
22.4
22.9
23.3
2.6
1.8
2.2
2.5
2.9
3.3
3.6
4.0
4.4
4.7
5.1
5.4
5.8
6.2
6.5
6.9
7.3
7.6
8.0
8.4
8.7
9.1
9.4
9.. 8
10.2
10.5
10.9
11.3
11.6
12.0
12.3
12.7
13.1
13.4
13.8
14.2
14.5
14.9
15.2
15.6
16.0
16.3
16.7
17.1
17.4
17.8
18.2
18.5
18.9
19.2
19.6
2.7
1.5
1.8
2.1
2.4
2.7
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6.1
6.4
6.7
7.0
7.3
7.6
7.9
8.2
8.6
8.9
9.2
9.5
9.8
10.1
10.4
10.7
11.0
11.3
11.6
11.9
12.2
12.5
12.8
13.1
13.4
13.7
14.1
14.4
14.7
15.0
15.3
15.6
15.9
16.2
16.5
2.8
1.3
1.5
1.8
2.1
2.3
2.6
2.8
3.1
3.3
3.6
3.9
4.1
4.4
4.6
4.9
5.1
5.4
5.7
5.9
6.2
6.4
6.7
6.9
7.2
7.5
7.7
8.0
8.2
8.5
8.7
9.0
9.3
9.5
9.8
10.0
10.3
10.5
10.8
11.1
11.3
11.6
11.8
12.1
12.3
12.6
12.9
13.1
13.4
13.6
13.9
2.9
1.1
1.3
1.5
1.7
1.9
2.2
2.4
2.6
2.8
3.0
3.2
3.5
3.7
3.9
4.1
4.3
4.5
4.8
5.0
5.2
5.4
5.6
5.8
6.1
6.3
6.5
6.7
6.9
7.1
7.4
7.6
7.8
8.0
8.2
8.4
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.0
11.2
11.5
11.7
205
-------
Table 49. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
3.0
0.9
1.1
1.3
1.5
1.6
1.8
2.0
2.2
2.4
2.5
2.7
2.9
3.1
3.3
3.5
3.6
3.8
4.0
4.2
4.4
4.5
4.7
4.9
5.1
5.3
5.5
5.6
5.8
6.0
6.2
6.4
6.6
6.7
6.9
7.1
7.3
7.5
7.6
7.8
8.0
8.2
8.4
8.6
8.7
8.9
9.1
9.3
9.5
9.6
9.8
3.1
0.8
0.9
1.1
1.2
1.4
1.5
1.7
1.8
2.0
2.1
2.3
2.4
2.6
2.8
2.9
3.1
3.2
3.4
3.5
3.7
3.8
4.0
4.1
4.3
4.4
4.6
4.7
4.9
5.1
5.2
5.4
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.7
7.8
8.0
8.1
8.3
3.2
0.6
0.8
0,9
1.0
1.2
1.3
1.4
1.5
1.7
1.8
1.9
2.1
2.2
2.3
2.4
2.6
2.7
2.8
3.0
3.1
3.2
3.3
3.5
3.6
3.7
3.9
4.0
4.1
4.3
4.4
4.5
4.6
4.8
4.9
5.0
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.1
6.2
6.3
6.4
6.6
6.7
6.8
7.0
3.3
0.5
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
2.0
2.1
2.2
2o3
2.4
2.5
2.6
2.7
2.8
2*9
3.0
3.1
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.5
5.6
5.7
5.9
3.4
0.5
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6*
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3c4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.7
4.8
4.9
3.5
0.4
0.5
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.8
1.9
2.0
2.1
2.1
2.2
2.3
2.4
2.5
2.5
2.6
2.7
2.8
2.8
2.9
3oO
3.1
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.8
3.9
4.0
4.1
4.1
3.6
0.3
0.4
0.5
0.5
0.6
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.5
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.6
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.7
0.3
0.3
0.4
0.4
0.5
0.5
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.7
1.7
1.8
1.8
1.9
2.0
2.0
2.1
2.1
2.2
2.2
2.3
2.3
2.4
2.4
2.5
2.6
2.6
2.7
2.7
2.8
2.8
2.9
2.9
3.8
0.2
0.3
0.3
0.4
0.4
0.5
0.5
0.5
0.6
0.6
0.7
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.1
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.5
1.6
1.6
1.6
1.7
1.7
1.8
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.1
2.2
2.2
2.3
2.3
2.4
2.4
2.5
3.9
0.2
0.2
0.3
0.3
0.3
0.4
0.4
0.5
0.5
0.5
0.6
0.6
0.7
0.7
0.7
0.8
0.8
0.8
0.9
0.9
1.0
1.0
1.0
1.1
1.1
1.2
1.2
1.2
1.3
1.3
1.3
1.4
1.4
1.5
1.5
1.5
1.6
1.6
1.7
1.7
1.7
1.8
1.8
1.8
1.9
1.9
2.0
2.0
2.0
2.1
206
-------
Table 49. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
4
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
. 0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
.0
16
19
23
26
29
32
36
39
42
45
49
52
55
58
61
65
68
71
74
78
81
84
87
91
94
97
00
04
07
10
13
16
20
23
26
29
33
36
39
42
46
49
52
55
59
62
65
68
72
75
4.1
0.14
0.16
0.19
0.22
0.25
0.27
0.30
0.33
0.35
0.38
0.41
0.44
0.46
0.49
0.52
0.54
0.57
0.60
0.63
0.65
0.68
0.71
0.74
0.76
0.79
0.82
0.84
0.87
0.90
0.93
0.95
0.98
1.01
1.03
1.06
1.09
1.12
1.14
1.17
1.20
1.23
1.25
1.28
1.31
1.33
1.36
1.39
1.42
1.44
1.47
4.2
0.11
0.14
0.16
0.18
0.21
0.23
0.25
0.27
0.30
0.32
0.34
0.37
0.39
0.41
0.44
0.46
0.48
0.50
0.53
0.55
0.57
0.60
0.62
0.64
0.66
0.69
0.71
0.73
0.76
0.78
0.80
0.82
0.85
0.87
0.89
0.92
0.94
0.96
0.99
1.01
1.03
1.05
1.08
1.10
1.12
1.15
1.17
1.19
1.21
1.24
4.3
0.10
0.12
0.13
0.15
0.17
0.19
0.21
0.23
0.25
0.27
0.29
0.31
0.33
0.35
0.37
0.39
0.40
0.42
0.44
0.46
0.48
0.50
0.52
0.54
0.56
0.58
0.60
0.62
0.64
0.66
0.67
0.69
0.71
0.73
0.75
0.77
0.79
0.81
0.83
0.85
0.87
0.89
0.91
0.93
0.94
0.96
0.98
1.00
1.02
1.04
4.4
0.08
0.10
0.11
0.13
0.15
0.16
0.18
0.19
0.21
0.23
0.24
0.26
0.28
0.29
0.31
0.32
0.34
0.36
0.37
0.39
0.41
0.42
0.44
0.45
0.47
0.49
0.50
0.52
0.54
0.55
0.57
0.58
0.60
0.62
0.63
0.65
0.66
0.68
0.70
0.71
0.73
0.75
0.76
0.78
0.79
0.81
0.83
0.84
0.86
0.88
4.5
0.07
0.08
0.10
0.11
0.12
0.14
0.15
0.16
0.18
0.19
0.20
0.22
0.23
0.25
0.26
0.27
0.29
0.30
0.31
0.33
0.34
0.35
0.37
0.38
0.40
0.41
0.42
0.44
0.45
0.46
0.48
0.49
0.50
0.52
0.53
0.55
0.56
0.57
0.59
0.60
0.61
0.63
0.64
0.66
0.67
0.68
0.70
0.71
0.72
0.74
4.6
0.06
0.07
0.08
0.09
0.10
0.11
0.13
0.14
0.15
0.16
0.17
0.18
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.44
0.45
0.46
0.47
0.48
0.49
0.51
0.52
0.53
0.54
0.55
0.56
0.57
0.59
0.60
0.61
0.62
4.7
0.05
0.06
0.07
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.14
0.15
0.16
0.17
0.18
0.19
0.20
0.21
0.22
0.23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.34
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.43
0.44
0.45
0.46
0.47
0.48
0.49
0.50
0.51
0.52
4.8
0.04
0.05
0.06
0.07
0.07
0.08
0.09
0.10
0.11
0.11
0.12
0.13
0.14
0.15
0.15
0.16
0.17
0.18
0.19
0.20
0.20
0.21
0.22
0.23
0.24
0.24
0.25
0.26
0.27
0.28
0.28
0.29
0.30
0.31
0.32
0.33
0.33
0.34
0.35
0.36
0.37
0.37
0.38
0.39
0.40
0.41
0.41
0.42
0.43
0.44
4.9
0.03
0.04
0.05
0.05
0.06
0.07
0.08
0.08
0.09
0.10
0.10
0.11
0.12
0.12
0.13
0.14
0.14
0.15
0.16
0.16
0.17
0.18
0.18
0.19
0.20
0.21
0.21
0.22
0.23
0.23
0.24
0.25
0.25
0.26
0.27
0.27
0.28
0.29
0.29
0.30
0.31
0.31
0.32
0.33
0.34
0.34
0.35
0.36
0.36
0.37
207
-------
Table 50. List of Chlorophenols used by Konemann and Musch
(1981) to develop the Fish 96-h SAR (pH 6.1).
96-h LC50log
Chemical (»g/L) Kow
Phenol 36.6 1.55
2-Chlorophenol 7.2 2.27
3-Chlorophenol 6.4 2.27
2,4-Dichlorophenol 3.2 2.93
3,5-Dichlorophenol 2.6 2.93
2,3,5-Trichlorophenol 0.88 3.69
2,3,6-Trichlorophenol 0.94 3.69
3,4,5-Trichlorophenol 1.3 3.69
2,3,4,5-Tetrachlorophenol 0.44 4.42
2,3,5,6-Tetrachlorophenol 0.39 4.42
Pentachlorophenol 0.13 5.19
208
-------
CHLOROPHENOLS
FISH 96-h LC50 at pH 7.3 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 51 from the SAR reported by Konemann and Musch
(1981). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Konemann and
Musch is:
log (1/LC50) - 0.58 log Kow - 3.20
LC50 is in micromoles per liter, n-11; Coefficient of
Determination (R2) = 0.910
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of phenols:
1. Phenol
2. Chlorophenols
OTHER APPLICATIONS:
Generally, this SAR may be applicable to other classes
of phenols, such as:
1. Halogenated Phenols
2. Substituted Phenols
LIMITATIONS:
This SAR may be used for chemicals with log Kow values less
than 5.0. For chemicals with higher log Kow values, a test
duration of greater than 96 hours may be required for proper
expression of toxicity. If the toxicity value obtained by the
use of this SAR exceeds the water solubility of the compound
(measured or estimated), mortalities of 50% would not be expected
in a saturated solution during an exposure period of 96 hours.
Under these circumstances, the appropriate SARs to use are the
Fish 14-d LC50 by Konemann, (page 23) and the daphnid 16-d LC50
and EC50 of Hermans, et al.,(pages 55 and 65).
REFERENCE:
Konemann H and A Musch. 1981. Quantitative structure-activity
relationships in fish toxicity studies. Part 2: the influence
of pH on the SAR of chlorophenols. Toxicology 19:223-228.
209
-------
Table 51. Chlorophenols (pH 7.3): Fish 96-h LC50 values (mg/L)
based on a SAR developed by Konemann and Musch (1981) .
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
-1.0
301
362
422
482
542
603
663
723
783
844
904
964
1024
1085
1145
1205
1265
1326
1386
1446
1506
1567
1627
1687
1747
1808
1868
1928
1988
2049
2109
2169
2229
2290
2350
2410
2470
2531
2591
2651
2712
2772
2832
2892
2953
3013
3073
3133
3194
3254
-0.9
264
316
369
422
475
527
580
633
685
738
791
844
896
949
1002
1054
1107
1160
1213
1265
1318
1371
1424
1476
1529
1582
1634
1687
1740
1793
1845
1898
1951
2003
2056
2109
2162
2214
2267
2320
2373
2425
2478
2531
2583
2636
2689
2742
2794
2847
-0.8
231
277
323
369
415
461
507
554
600
646
692
738
784
830
877
923
969
1015
1061
1107
1153
1199
1246
1292
1338
1384
1430
1476
1522
1568
1615
1661
1707
1753
1799
1845
1891
1938
1984
2030
2076
2122
2168
2214
2260
2307
2353
2399
2445
2491
-0.7
202
242
283
323
363
404
444
484
525
565
605
646
686
727
767
807
848
888
928
969
1009
1049
1090
1130
1171
1211
1251
1292
1332
1372
1413
1453
1493
1534
1574
1615
1655
1695
1736
1776
1816
1857
1897
1937
1978
2018
2059
2099
2139
2180
-0.6
177
212
247
283
318
353
389
424
459
494
530
565
600
636
671
706
742
111
812
848
883
918
954
989
1024
1060
1095
1130
1166
1201
1236
1271
1307
1342
1377
1413
1448
1483
1519
1554
1589
1625
1660
1695
1731
1766
1801
1837
1872
1907
-0.5
155
185
216
247
278
309
340
371
402
433
464
494
525
556
587
618
649
680
711
742
773
803
834
865
896
927
958
989
1020
1051
1082
1113
1143
1174
1205
1236
1267
1298
1329
1360
1391
1422
1452
1483
1514
1545
1576
1607
1638
1669
-0.4
135
162
189
216
243
270
297
324
352
379
406
433
460
487
514
541
568
595
622
649
676
703
730
757
784
811
838
865
892
919
946
973
1000
1028
1055
1082
1109
1136
1163
1190
1217
1244
1271
1298
1325
1352
1379
1406
1433
1460
-0.3
118
142
166
189
213
237
260
284
308
331
355
379
402
426
450
473
497
521
544
568
591
615
639
662
686
710
733
757
781
804
828
852
875
899
923
946
970
994
1017
1041
1065
1088
1112
1136
1159
1183
1207
1230
1254
1278
-0.2
104
124
145
166
186
207
228
248
269
290
311
331
352
373
393
414
435
455
476
497
518
538
559
580
600
621
642
662
683
704
725
745
766
787
807
828
849
869
890
911
932
952
973
994
1014
1035
1056
1076
1097
1118
-0.1
91
109
127
145
163
181
199
217
235
254
272
290
308
326
344
362
380
398
417
435
453
471
489
507
525
543
562
580
598
616
634
652
670
688
706
725
743
761
779
797
815
833
851
869
888
906
924
942
960
978
210
-------
Table 5.1. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
0.0
79
95
111
127
143
158
174
190
206
222
238
254
269
285
301
317
333
349
365
380
396
412
428
444
460
475
491
507
523
539
555
571
586
602
618
634
650
666
682
697
713
729
745
761
777
792
808
824
840
856
0.1
69
83
97
111
125
139
153
166
180
194
208
222
236
250
263
277
291
305
319
333
347
361
374
388
402
416
430
444
458
471
485
499
513
527
541
555
569
582
596
610
624
638
652
666
680
693
707
721
735
749
0.2
61
73
85
97
109
121
133
146
158
170
182
194
206
218
231
243
255
267
279
291
303
315
328
340
352
364
376
388
400
413
425
437
449
461
473
485
497
510
522
534
546
558
570
582
595
607
619
631
643
655
0.3
53
64
74
85
96
106
117
127
138
149
159
170
180
191
202
212
223
234
244
255
265
276
287
297
308
319
329
340
350
361
372
382
393
403
414
425
435
446
457
467
478
488
499
510
520
531
541
552
563
573
0.4
46
56
65
74
84
93
102
111
121
130
139
149
158
167
177
186
195
204
214
223
232
242
251
260
269
279
288
297
307
316
325
334
344
353
362
372
381
390
399
409
418
427
437
446
455
464
474
483
492
502
0.5
41
49
57
65
73
81
89
98
106
114
122
130
138
146
154
163
171
179
187
195
203
211
219
228
236
244
252
260
268
276
284
293
301
309
317
325
333
341
350
358
366
374
382
390
398
406
415
423
431
439
0.6
36
43
50
57
64
71
78
85
92
100
107
114
121
128
135
142
149
156
164
171
178
185
192
199
206
213
220
228
235
242
249
256
263
270
277
284
292
299
306
313
320
327
334
341
348
356
363
370
377
384
0.7
31
37
44
50
56
62
68
75
81
87
93
100
106
112
118
124
131
137
143
149
156
162
168
174
180
187
193
199
205
212
218
224
230
236
243
249
255
261
268
274
280
286
292
299
305
311
317
324
330
336
0.8
27
33
38
44
49
54
60
65
71
76
82
87
93
98
103
109
114
120
125
131
136
142
147
152
158
163
169
174
180
185
191
196
201
207
212
218
223
229
234
240
245
250
256
261
267
272
278
283
289
294
0.9
24
29
33
38
43
48
52
57
62
67
71
76
81
86
91
95
100
105
110
114
119
124
129
133
138
143
148
152
157
162
167
172
176
181
186
191
195
200
205
210
214
219
224
229
233
238
243
248
253
257
211
-------
Table 51. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
1.0
21
25
29
33
38
42
46
50
54
58
63
67
71
75
79
83
88
92
96
100
104
108
113
117
121
125
129
133
138
142
146
150
154
158
163
167
171
175
179
183
188
192
196
200
204
208
213
217
221
225
1.1
18
22
26
29
33
36
40
44
47
51
55
58
62
66
69
73
77
80
84
88
91
95
98
102
106
109
113
117
120
124
128
131
135
139
142
146
150
153
157
160
164
168
171
175
179
182
186
190
193
197
1.2
16
19
22
26
29
32
35
38
41
45
48
51
54
57
61
64
67
70
73
77
80
83
86
89
93
96
99
102
105
109
112
115
118
121
124
128
131
134
137
140
144
147
150
153
156
160
163
166
169
172
1.3
14
17
20
22
25
28
31
34
36
39
42
45
47
50
53
56
59
61
64
67
70
73
75
78
81
84
87
89
92
95
98
101
103
106
109
112
114
117
120
123
126
128
131
134
137
140
142
145
148
151
1.4
12
15
17
20
22
24
27
29
32
34
37
39
42
44
46
49
51
54
56
59
61
64
66
68
71
73
76
78
81
83
86
88
90
93
95
98
100
103
105
108
110
112
115
117
120
122
125
127
130
132
1.5
11
13
15
17
19
21
24
26
28
30
32
34
36
38
41
43
45
47
49
51
53
56
58
60
62
64
66
68
71
73
75
77
79
81
83
86
88
90
92
94
96
98
100
103
105
107
109
111
113
115
1.6
9
11
13
15
17
19
21
22
24
26
28
30
32
34
36
37
39
41
43
45
47
49
51
52
54
56
58
60
62
64
65
67
69
71
73
75
77
79
80
82
84
86
88
90
92
94
95
97
99
101
1.7
8
10
11
13
15
16
18
20
21
23
25
26
28
29
31
33
34
36
38
39
41
43
44
46
47
49
51
52
54
56
57
59
61
62
64
65
67
69
70
72
74
75
77
79
80
82
83
85
87
88
1.8
7
9
10
11
13
14
16
17
19
20
21
23
24
26
27
29
30
32
33
34
36
37
39
40
42
43
44
46
47
49
50
52
53
54
56
57
59
60
62
63
64
66
67
69
70
72
73
74
76
77
1.9
6
8
9
10
11
13
14
15
16
18
19
20
21
23
24
25
26
28
29
30
31
33
34
35
36
38
39
40
41
43
44
45
46
48
49
50
51
53
54
55
56
58
59
60
61
63
64
65
66
68
212
-------
Table 51. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
2.0
5.5
6.6
7.7
8.8
9.9
11.0
12.1
13.2
14.3
15.4
16.4
17.5
18.6
19.7
20.8
21.9
23.0
24.1
25.2
26.3
27.4
28.5
29.6
30.7
31.8
32.9
34.0
35.1
36.2
37.3
38.4
39.5
40.6
41.7
42.8
43.9
45.0
46.1
47.1
48.2
49.3
50.4
51.5
52.6
53.7
54.8
55.9
57.0
58.1
59.2
2.1
4.8
5.8
6.7
7.7
8.6
9.6
10.6
11.5
12.5
13.4
14.4
15.4
16.3
17.3
18.2
19.2
20.1
21.1
22.1
23.0
24.0
24.. 9
25.9
26.9
27.8
28.8
29.7
30.7
31.7
32.6
33.6
34.5
35.5
36.5
37 ,,4
38, 4
39.3
40.3
41.3
42.2
43.2
44.1
45.1
46.1
47.0
48.0
48.9
49.9
50.8
51.8
2.2
4.2
5.0
5.9
6.7
7.6
8.4
9.2
10.1
10.9
11.8
12.6
13.4
14.3
15.1
15.9
16.8
17.6
18.5
19.3
20.1
21.0
21.8
22.7
23.5
24.3
25.2
26.0
26.9
27.7
28.5
29.4
30.2
31.1
31.9
32.7
33.6
34.4
35.3
36.1
36.9
37.8
38.6
39.5
40.3
41.1
42.0
42.8
43.7
44.5
45.3
2.3
3.7
4.4
5.1
5.9
6.6
7.3
8.1
8.8
9.5
10.3
11.0
11.8
12.5
13.2
14.0
14.7
15.4
16.2
16.9
17.6
18.4
19.1
19.8
20.6
21.3
22.0
22.8
23.5
24.2
25.0
25.7
26.4
27.2
27.9
28.6
29.4
30.1
30.8
31.6
32.3
33.1
33.8
34.5
35.3
36.0
36.7
37.5
38.2
38.9
39.7
2.4
3.2
3.9
4.5
5.1
5.8
6.4
7.1
7.7
8.4
9.0
9.6
10.3
10.9
11.6
12.2
12.9
13.5
14.1
14.8
15.4
16.1
16.7
17.4
18.0
18.6
19.3
19.9
20.6
21.2
21.9
22.5
23.1
23.8
24.4
25.1
25.7
26.4
27.0
27.6
28.3
28.9
29.6
30.2
30.8
31.5
32.1
32.8
33.4
34.1
34.7
2.5
2.8
3.4
3.9
4.5
5.1
5.6
6.2
6.7
7.3
7.9
8.4
9.0
9.6
10.1
10.7
11.2
11.8
12.4
12.9
13.5
14.1
14.6
15.2
15.7
16.3
16.9
17.4
18.0
18.6
19.1
19.7
20.2
20.8
21.4
21.9
22.5
23.1
23.6
24.2
24.7
25.3
25.9
26.4
27.0
27.6
28.1
28.7
29.2
29.8
30.4
2.6
2.5
3.0
3.4
3.9
4.4
4.9
5.4
5.9
6.4
6.9
7.4
7.9
8.4
8.9
9.3
9.8
10.3
10.8
11.3
11.8
12.3
12.8
13.3
13.8
14.3
14.8
15.3
15.7
16.2
16.7
17.2
17.7
18.2
18.7
19.2
19.7
20.2
20.7
21.2
21.6
22.1
22.6
23.1
23.6
24.1
24.6
25.1
25.6
26.1
26.6
2.7
2.2
2.6
3.0
3.4
3.9
4.3
4.7
5.2
5.6
6.0
6.5
6.9
7.3
7.7
8.2
8.6
9.0
9.5
9.9
10.3
10.8
11.2
11.6
12.1
12.5
12.9
13.3
13.8
14.2
14.6
15.1
15.5
15.9
16.4
16.8
17.2
17 . 7
18.1
18.5
18.9
19.4
19.8
20.2
20.7
21.1
21.5
22.0
22.4
22.8
23.2
2.8
1.9
2.3
2.6
3.0
3.4
3.8
4.1
4.5
4.9
5.3
5.7
6.0
6.4
6.8
7.2
7.5
7.9
8.3
8.7
9.0
9.4
9.8
10.2
10.5
10.9
11.3
11.7
12.1
12.4
12.8
13.2
13.6
13.9
14.3
14.7
15.1
15.4
15.8
16.2
16.6
17.0
17.3
17.7
18.1
18.5
18.8
19.2
19.6
20.0
20.3
2.9
1.6
2.0
2.3
2.6
3.0
3.3
3.6
4.0
4.3
4.6
4.9
5.3
5.6
5.9
6.3
6.6
6.9
7.3
7.6
7.9
8.2
8.6
8.9
9.2
9.6
9.9
10.2
10.5
10.9
11.2
11.5
11.9
12.2
12.5
12.9
13.2
13.5
13.8
14.2
14.5
14.8
15.2
15.5
15.8
16.2
16.5
16.8
17.1
17.5
17.8
213
-------
Table 51. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
3.0
1.4
1.7
2.0
2o3
2.6
2.9
3.2
3.5
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.8
6.1
6.3
6.6
6.9
7.2
7,5
7o8
8.1
8.4
8.7
8.9
9.2
9.5
9.8
10.1
10.4
10.7
11.0
11.2
11.5
11.8
12.1
12.4
12.7
13.0
13.3
13.6
13.8
14.1
14.4
14.7
15.0
15.3
15.6
3.1
1.3
1.5
1.8
2.0
2.3
2.5
2.8
3.0
3.3
3.5
3.8
4.0
4.3
4.5
4.8
5.0
5.3
5.6
5.8
6.1
6.3
6.6
6.8
7.1
7.3
7.6
7.8
8.1
8.3
8.6
8.8
9.1
9.3
9.6
9.8
10.1
10.3
10.6
10.9
11.1
11.4
11.6
11.9
12.1
12.4
12.6
12.9
13.1
13.4
13.6
3.2
1.1
1.3
1.5
1.8
2.0
2.2
2.4
2.6
2.9
3.1
3.3
3.5
3.8
4.0
4.2
4.4
4.6
4.9
5.1
5.3
5.5
5.7
6.0
6.2
6.4
6.6
6.8
7.1
7.3
7.5
7.7
7.9
8.2
8.4
8.6
8.8
9.1
9.3
9.5
9.7
9.9
10.2
10.4
10.6
10.8
11.0
11.3
11.5
11.7
11.9
3.3
1.0
1.2
1.4
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7o7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.0
10.2
10.4
3.4
0.8
1.0
1.2
1.4
1.5
1.7
1.9
2.0
2.2
2.4
2.5
2.7
2.9
3.0
3.2
3.4
3.5
3.7
3.9
4.1
4.2
4.4
4.6
4.7
4.9
5.1
5.2
5.4
5.6
5.7
5.9
6.1
6.3
6.4
6.6
6.8
6.9
7.1
7.3
7.4
7.6
7.8
7.9
8.1
8.3
8.5
8.6
8.8
9.0
9.1
3.5
0.7
0.9
1.0
1.2
1.3
1.5
1.6
1.8
1.9
2.1
2.2
2.4
2.5
2.7
2.8
3.0
3.1
3c3
3.4
3.5
3.7
3.8
4.0
4.1
4.3
4.4
4.6
4.7
4.9
5.0
5.2
5.3
5.5
5.6
5.8
5.9
6.1
6.2
6.4
6.5
6.7
6.8
7.0
7.1
7.2
7.4
7.5
7.7
7.8
8.0
3.6
0.6
0.8
0.9
1.0
1.2
1.3
1.4
1.6
1.7
1.8
1.9
2.1
2.2
2.3
2.5
2.6
2.7
2.8
3.0
3.1
3.2
3.4
3,5
3o6
3.8
3.9
4.0
4.1
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.2
5.3
5.4
5.6
5.7
5.8
6.0
6.1
6.2
6.3
6.5
6.6
6.7
6.9
7.0
3.7
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.0
6.1
3.8
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
3.9
0.4
0.5
0.6
0.7
0.8
0.9
1.0
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.2
4.3
4.4
4.5
4.6
4.7
214
-------
Table 51. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
4.0
0.38
0.46
0.53
0.61
0.68
0.76
0.83
0.91
0.99
1.06
1.14
1.21
1.29
1.37
1.44
1.52
1.59
1.67
1.74
1.82
1.90
1.97
2.05
2.12
2.20
2.28
2.35
2.43
2.50
2.58
2.66
2.73
2.81
2.88
2.96
3.03
3.11
3.19
3.26
3.34
3.41
3.49
3.57
3.64
3.72
3.79
3.87
3.94
4.02
4.10
4.1
0.33
0.40
0.46
0.53
0.60
0.66
0.73
0.80
0.86
0.93
1.00
1.06
1.13
1.19
1.26
1.33
1.39
1.46
1.53
1.59
1.66
1.73
1.79
1.86
1.92
1.99
2.06
2.12
2.19
2.26
2.32
2.39
2.46
2.52
2.59
2.65
2.72
2.79
2.85
2.92
2.99
3.05
3.12
3.19
3.25
3.32
3.39
3.45
3.52
3.58
4.2
0.29
0.35
0.41
0.46
0.52
0.58
0.64
0.70
0.75
0.81
0.87
0.93
0.99
1.05
1.10
1.16
1.22
1.28
1.34
1.39
1.45
1.51
1.57
1.63
1.68
1.74
1.80
1.86
1.92
1.97
2.03
2.09
2.15
2.21
2.26
2.32
2.38
2.44
2.50
2.56
2.61
2.67
2.73
2.79
2.85
2.90
2.96
3.02
3.08
3.14
4.3
0.25
0.30
0.36
0.41
0.46
0.51
0.56
0.61
0.66
0.71
0.76
0.81
0.86
0.91
0.97
1.02
1.07
1.12
1.17
1.22
1.27
1.32
1.37
1.42
1.47
1.52
1.58
1.63
1.68
1.73
1.78
1.83
1.88
1.93
1.98
2.03
2.08
2.13
2.19
2.24
2.29
2.34
2.39
2.44
2.49
2.54
2.59
2.64
2.69
2.74
4.4
0.22
0.27
0.31
0.36
0.40
0.44
0.49
0.53
0.58
0.62
0.67
0.71
0.76
0.80
0.84
0.89
0.93
0.98
1.02
1.07
1.11
1.16
1.20
1.24
1.29
1.33
1.38
1.42
1.47
1.51
1.56
1.60
1.65
1.69
1.73
1.78
1.82
1.87
1.91
1.96
2.00
2.05
2.09
2.13
2.18
2.22
2.27
2.31
2.36
2.40
4.5
0.19
0.23
0.27
0.31
0.35
0.39
0.43
0.47
0.51
0.54
0.58
0.62
0.66
0.70
0.74
0.78
0.82
0.86
0.89
0.93
0.97
1.01
1.05
1.09
1.13
1.17
1.21
1.24
1.28
1.32
1.36
1.40
1.44
1.48
1.52
1.56
1.60
1.63
1.67
1.71
1.75
1.79
1.83
1.87
1.91
1.95
1.98
2.02
2.06
2.10
4.6
0.17
0.20
0.24
0.27
0.31
0.34
0.37
0.41
0.44
0.48
0.51
0.54
0.58
0.61
0.65
0.68
0.71
0.75
0.78
0.82
0.85
0.89
0.92
0.95
0.99
1.02
1.06
1.09
1.12
1.16
1.19
1.23
1.26
1.29
1.33
1.36
1.40
1.43
1.46
1.50
1.53
1.57
1.60
1.63
1.67
1.70
1.74
1.77
1.80
1.84
4.7
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.36
0.39
0.42
0.45
0.48
0.51
0.54
0.57
0.60
0.63
0.66
0.69
0.71
0.74
0.77
0.80
0.83
0.86
0.89
0.92
0.95
0.98
1.01
1.04
1.07
1.10
1.13
1.16
1.19
1.22
1.25
1.28
1.31
1.34
1.37
1.40
1.43
1.46
1.49
1.52
1.55
1.58
1.61
4.8
0.13
0.16
0.18
0.21
0.23
0.26
0.29
0.31
0.34
0.36
0.39
0.42
0.44
0.47
0.50
0.52
0.55
0.57
0.60
0.63
0.65
0.68
0.70
0.73
0.76
0.78
0.81
0.83
0.86
0.89
0.91
0.94
0.96
0.99
1.02
1.04
1.07
1.09
1.12
1.15
1.17
1.20
1.22
1.25
1.28
1.30
1.33
1.36
1.38
1.41
4.9
0.11
0.14
0.16
0.18
0.21
0.23
0.25
0.27
0.30
0.32
0.34
0.36
0.39
0.41
0.43
0.46
0.48
0.50
0.52
0.55
0.57
0.59
0.62
0.64
0.66
0.68
0.71
0.73
0.75
0.78
0.80
0.82
0.84
0.87
0.89
0.91
0.93
0.96
0.98
1.00
1.03
1.05
1.07
1.09
1.12
1.14
1.16
1.19
1.21
1.23
215
-------
Table 52. List of Chlorophenols used by Konemann and Musch
(1981) to develop the Fish 96-h LC50 SAR (pH 7.3)
96-h LC50 log
Chemical (mg/L) Kow
Phenol 29.8 1.55
2-Chlorophenol 11.2 2.27
3-Chlorophenol 6.4 2.27
2,4-Dichlorophenol 4.2 2.93
3,5-Dichlorophenol 2.7 2.93
2,3,5-Trichlorophenol 1.6 3.69
2,3,6-Trichlorophenol 5.1 3.69
3,4,5-Trichlorophenol 1.1 3.69
2,3,4,5-Tetrachlorophenol 0.77 4.42
2,3,5,6-Tetrachlorophenol 1.4 4.42
Pentachlorophenol 0.38 5.19
216
-------
CHLOROPHENOLS
FISH 96-h LC50 at pH 7.8 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 53 from the SAR reported by Konemann and Musch
(1981). To find the estimated toxicity of a compound, locate the
appropriate log Kow value and then read down the column to the
appropriate molecular weight. The SAR developed by Konemann and
Musch is:
log (1/LC50) -0.46 log Kow - 3.04
LC50 is in micromoles per liter, n-11; Coefficient of
Determination (R2) = 0.824
APPLICATION:
This SAR may be used to estimate toxicity for the
following classes of phenols:
1. Phenol
2. Chlorophenols
OTHER APPLICATIONS:
Generally, this SAR may be applicable to other classes
of phenols, such as:
1. Halogenated Phenols
2. Substituted Phenols
LIMITATIONS:
This SAR may be used for chemicals with log Kow values less
than 5.0. For chemicals with higher log Kow values, a test
duration of greater than 96 hours may be required for proper
expression of toxicity. If the toxicity value obtained by the
use of this SAR exceeds the water solubility of the compound
(measured or estimated), mortalities of 50% would not be expected
in a saturated solution during an exposure period of 96 hours.
Under these circumstances, the appropriate SARs to use are the
Fish 14-d LC50 by Konemann, (page 23) and the daphnid 16-d LC50
and EC50 of Hermans, et al.,(pages 55 and 65).
REFERENCE:
Konemann H and A Musch. 1981. Quantitative structure-activity
relationships in fish toxicity studies. Part 2: the influence
of pH on the SAR of chlorophenols. Toxicology 19:223-228.
217
-------
Table 53. Chlorophenols (pH 7.8): Fish 96-h LC50 values (mg/L)
based on a SAR developed by Konemann and Musch (1981).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
-1.0
158
190
221
253
285
316
348
379
411
443
474
506
538
569
601
632
664
696
727
759
791
822
854
885
917
949
980
1012
1044
1075
1107
1138
1170
1202
1233
1265
1297
1328
1360
1391
1423
1455
1486
1518
1550
1581
1613
1644
1676
1708
-0.9
142
171
199
228
256
284
313
341
370
398
427
455
484
512
540
569
597
626
654
683
711
740
768
796
825
853
882
910
939
967
996
1024
1052
1081
1109
1138
1166
1195
1223
1252
1280
1308
1337
1365
1394
1422
1451
1479
1508
1536
-0.8
128
154
179
205
230
256
281
307
333
358
384
409
435
461
486
512
537
563
588
614
640
665
691
716
742
768
793
819
844
870
896
921
947
972
998
1023
1049
1075
1100
1126
1151
1177
1203
1228
1254
1279
1305
1330
1356
1382
-0.7
115
138
161
184
207
230
253
276
299
322
345
368
391
414
437
460
483
506
529
552
575
598
621
644
667
690
713
736
759
782
806
829
852
875
898
921
944
967
990
1013
1036
1059
1082
1105
1128
1151
1174
1197
1220
1243
-0.6
104
124
145
166
186
207
228
248
269
290
311
331
352
373
393
414
435
455
476
497
518
538
559
580
600
621
642
662
683
704
725
745
766
787
807
828
849
869
890
911
932
952
973
994
1014
1035
1056
1076
1097
1118
-0.5
93
112
130
149
168
186
205
223
242
261
279
298
317
335
354
372
391
410
428
447
466
484
503
521
540
559
577
596
614
633
652
670
689
708
726
745
763
782
801
819
838
857
875
894
912
931
950
968
987
1006
-0.4
84
100
117
134
151
167
184
201
218
234
251
268
285
301
318
335
352
368
385
402
419
435
452
469
486
502
519
536
553
569
586
603
620
636
653
670
687
703
720
737
754
770
787
804
821
837
854
871
888
904
-0.3
75
90
105
121
136
151
166
181
196
211
226
241
256
271
286
301
316
331
347
362
377
392
407
422
437
452
467
482
497
512
527
542
557
573
588
603
618
633
648
663
678
693
708
723
738
753
768
783
799
814
-0.2
68
81
95
108
122
136
149
163
176
190
203
217
230
244
257
271
285
298
312
325
339
352
366
379
393
407
420
434
447
461
474
488
501
515
529
542
556
569
583
596
610
623
637
650
664
678
691
705
718
732
-0.1
61
73
85
98
110
122
134
146
158
171
183
195
207
219
232
244
256
268
280
293
305
317
329
341
354
366
378
390
402
414
427
439
451
463
475
488
500
512
524
536
549
561
573
585
597
609
622
634
646
658
218
-------
Table 53. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
0.0
55
66
77
88
99
110
121
132
143
154
164
175
186
197
208
219
230
241
252
263
274
285
296
307
318
329
340
351
362
373
384
395
406
417
428
439
450
461
471
482
493
504
515
526
537
548
559
570
581
592
0.1
49
59
69
79
89
99
108
118
128
138
148
158
168
178
187
197
207
217
227
237
247
256
266
276
286
296
306
316
325
335
345
355
365
375
385
395
404
414
424
434
444
454
464
473
483
493
503
513
523
533
0.2
44
53
62
71
80
89
98
106
115
124
133
142
151
160
169
177
186
195
204
213
222
231
240
248
257
266
275
284
293
302
311
319
328
337
346
355
364
373
381
390
399
408
417
426
435
444
452
461
470
479
0.3
40
48
56
64
72
80
88
96
104
112
120
128
136
144
152
160
168
176
184
192
199
207
215
223
231
239
247
255
263
271
279
287
295
303
311
319
327
335
343
351
359
367
375
383
391
399
407
415
423
431
0.4
36
43
50
57
65
72
79
86
93
100
108
115
122
129
136
144
151
158
165
172
179
187
194
201
208
215
223
230
237
244
251
258
266
273
280
287
294
301
309
316
323
330
337
345
352
359
366
373
380
388
0.5
32
39
45
52
58
65
71
77
84
90
97
103
110
116
123
129
136
142
149
155
161
168
174
181
187
194
200
207
213
220
226
232
239
245
252
258
265
271
278
284
291
297
303
310
316
323
329
336
342
349
0.6
29
35
41
46
52
58
64
70
75
81
87
93
99
105
110
116
122
128
134
139
145
151
157
163
168
174
180
186
192
197
203
209
215
221
226
232
238
244
250
256
261
267
273
279
285
290
296
302
308
314
0.7
26
31
37
42
47
52
57
63
68
73
78
84
89
94
99
104
110
115
120
125
131
136
141
146
151
157
162
167
172
178
183
188
193
199
204
209
214
219
225
230
235
240
246
251
256
261
266
272
277
282
0.8
23
28
33
38
42
47
52
56
61
66
70
75
80
85
89
94
99
103
108
113
117
122
127
132
136
141
146
150
155
160
164
169
174
179
183
188
193
197
202
207
211
216
221
226
230
235
240
244
249
254
0.9
21
25
30
34
38
42
46
51
55
59
63
68
72
76
80
85
89
93
97
101
106
110
114
118
123
127
131
135
139
144
141
152
156
161
165
169
173
178
182
186
190
194
199
203
207
211
216
220
224
228
219
-------
Table 53
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
. Continued.
Logarithm of Octanol/Water Partition Coefficient (mg/L)
1.0
19
23
27
30
34
38
42
46
49
53
57
61
65
68
72
76
80
84
87
91
95
99
103
106
110
114
118
122
125
129
133
137
141
144
148
152
156
160
163
167
171
175
179
182
186
190
194
198
202
205
1.1
17
21
24
27
31
34
38
41
44
48
51
55
58
62
65
68
72
75
79
82
85
89
92
96
99
103
106
109
113
116
120
123
127
130
133
137
140
144
147
150
154
157
161
164
168
171
174
178
181
185
1.2
15
18
22
25
28
31
34
37
40
43
46
49
52
55
58
62
65
68
71
74
77
80
83
86
89
92
95
98
102
105
108
111
114
117
120
123
126
129
132
135
138
142
145
148
151
154
157
160
163
166
1.3
14
17
19
22
25
28
30
33
36
39
42
44
47
50
53
55
58
61
64
66
69
72
75
77
80
83
86
89
91
94
97
100
102
105
108
111
113
116
119
122
125
127
130
133
136
138
141
144
147
149
1.4
12
15
17
20
22
25
27
30
32
35
37
40
42
45
47
50
52
55
57
60
62
65
67
70
72
75
77
80
82
85
87
90
92
95
97
100
102
105
107
110
112
114
117
119
122
124
127
129
132
134
1.5
11
13
16
18
20
22
25
27
29
31
34
36
38
40
43
45
47
49
51
54
56
58
60
63
65
67
69
72
74
76
78
81
83
85
87
90
92
94
96
99
101
103
105
107
110
112
114
116
119
121
1.6
10
12
14
16
18
20
22
24
26
28
30
32
34
36
38
40
42
44
46
48
50
52
54
56
58
60
62
64
66
68
70
72
75
77
79
81
83
85
87
89
91
93
95
97
99
101
103
105
107
109
1.7
9
11
13
14
16
18
20
22
24
25
27
29
31
33
34
36
38
40
42
43
45
47
49
51
53
54
56
58
60
62
63
65
67
69
71
72
74
76
78
80
82
83
85
87
89
91
92
94
96
98
1.8
8
10
11
13
15
16
18
20
21
23
24
26
28
29
31
33
34
36
37
39
41
42
44
46
47
49
51
52
54
55
57
59
60
62
64
65
67
68
70
72
73
75
77
78
80
81
83
85
86
88
1.9
7
9
10
12
13
15
16
18
19
21
22
23
25
26
28
29
31
32
34
35
37
38
40
41
43
44
45
47
48
50
51
53
54
56
57
59
60
62
63
64
66
67
69
70
72
73
75
76
78
79
220
-------
Table 53. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
2.0
6.6
7.9
9.2
10.5
11.9
13.2
14.5
15.8
17.1
18.5
19.8
21.1
22.4
23.7
25.0
26.4
27.7
29.0
30.3
31.6
33.0
34.3
35.6
36.9
38.2
39.5
40.9
42.2
43.5
44.8
46.1
47.5
48.8
50.1
51.4
52.7
54.0
55.4
56.7
58.0
59.3
60.6
62.0
63.3
64.6
65.9
67.2
68.5
69.9
71.2
2.1
5.9
7.1
8.3
9.5
10.7
11.9
13.0
14.2
15.4
16.6
17.8
19.0
20.2
21.3
22.5
23.7
24.9
26.1
27.3
28.5
29.6
30.8
32.0
33.2
34.4
35.6
36.8
37.9
39.1
40.3
41.5
42.7
43.9
45.1
46.2
47.4
48.6
49.8
51.0
52.2
53.4
54.5
55.7
56.9
58.1
59.3
60.5
61.7
62.8
64.0
2.2
5.3
6.4
7.5
8.5
9.6
10.7
11.7
12.8
13.9
14.9
16.0
17.1
18.1
19.2
20.3
21.3
22.4
23.5
24.5
25.6
26.7
27.7
28.8
29.9
30.9
32.0
33.1
34.1
35.2
36.3
37.3
38.4
39.5
40.5
41.6
42.7
43.7
44.8
45.9
46.9
48.0
49.1
50.1
51.2
52.3
53.3
54.4
55.5
56.5
57.6
2.3
4.8
5.8
6.7
7.7
8.6
9.6
10.6
11.5
12.5
13.4
14.4
15.4
16.3
17.3
18.2
19.2
20.1
21.1
22.1
23.0
24.0
24.9
25.9
26.9
27.8
28.8
29.7
30.7
31.7
32.6
33.6
34.5
35.5
36.5
37.4
38.4
39.3
40.3
41.3
42.2
43.2
44.1
45.1
46.1
47.0
48.0
48.9
49.9
50.8
51.8
2.4
4.3
5.2
6.0
6.9
7.8
8.6
9.5
10.4
11.2
12.1
12.9
13.8
14.7
15.5
16.4
17.3
18.1
19.0
19.8
20.7
21.6
22.4
23.3
24.2
25.0
25.9
26.8
27.6
28.5
29.3
30.2
31.1
31.9
32.8
33.7
34.5
35.4
36.2
37.1
38.0
38.8
39.7
40.6
41.4
42.3
43.1
44.0
44.9
45.7
46.6
2.5
3.9
4.7
5.4
6.2
7.0
7.8
8.5
9.3
10.1
10.9
11.6
12.4
13.2
14.0
14.7
15.5
16.3
17.1
17.9
18.6
19.4
20.2
21.0
21.7
22.5
23.3
24.1
24.8
25.6
26.4
27.2
27.9
28.7
29.5
30.3
31.0
31.8
32.6
33.4
34.2
34.9
35.7
36.5
37.3
38.0
38.8
39.6
40.4
41.1
41.9
2.6
3.5
4.2
4.9
5.6
6.3
7.0
7.7
8.4
9.1
9.8
10.5
'11.2
11.9
12.6
13.3
14.0
14.7
15.4
16.1
16.8
17.5
18.2
18.9
19.6
20.2
20.9
21.6
22.3
23.0
23.7
24.4
25.1
25.8
26.5
27.2
27.9
28.6
29.3
30.0
30.7
31.4
32.1
32.8
33.5
34.2
34.9
35.6
36.3
37.0
37.7
2.7
3.1
3.8
4.4
5.0
5.7
6.3
6.9.
7.5.
8.2
8.8
9.4'
10.0
UD.7-
11.3-
11.9
12.6
13.2
13.8
14.4
15.1"
15.7
16.3
17.0'
17.6
18.2
18.8
19.5
20.1
20.7.
21.4:
22.0
22.6
23.2
23.9
24.5
25.1
25.8
26.4
27.0'"
27.6
28.3:
28.9
29.5
30.1
30.8'
31.4
32.0
32.7'
33.3
33.9'
--2.8
2.8
3.4
4.0
4.5
5.1
5.6
6.2
6.8
7.3
7.9
8.5
9.0
9.6
10.2
10.7
11.3
11.9
12.4
13.0
'13.6
14.1
14.7
15.3
15.8
16.4
16.9
17.5
18.1
18.6
19.2
19.8
20.3
20.9
21.5
22.0
22.6
23.2
23.7
24.3
24.9
25.4
26.0
26.6
27.1
27.7
28.2
28.8
29.4
29.9
30.5
2.9
2.5
3.0
3.6
4.1
4.6
5.1
5.6
6.1
6.6
7.1
7.6
8.1
8.6
9.1
9.7
10.2
10.7
11.2
11.7
12.2
12.7
13.2
13.7
V4.2
14.7
15.2
15.8
16.3
16.8
17.3
17.8
18.3
18.8
19.3
19.8
20.3
20.8
21.3
21.9
22.4
22.9
23.4
23.9
24.4
24.9
25.4
25.9
26.4
26.9
27.4
221
-------
Table 53. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
3.0
2.3
2.7
3.2
3.7
4.1
4.6
5.0
5.5
5.9
6.4
6.9
7.3
7.8
8.2
8.7
9.1
9.6
10.1
10.5
11.0
11.4
11.9
12.3
12.8
13.3
13.7
14.2
14.6
15.1
15.5
16cO
16.5
16.9
17.4
17.8
18.3
18.7
19.2
19.7
20.1
20,6
21oO
21.5
21o9
22.4
22.9
23.3
23.8
24.2
24.7
3.1
2.1
2.5
2.9
3o3
3.7
4.1
4.5
4.9
5.3
5.8
6.2
6.6
7.0
7.4
7.8
8.2
8.6
9.0
9.5
9.9
10.3
10.7
1-1.1
11.5
11.9
12.3
12.7
13.2
13.6
14.0
14.4
14.8
15.2
15.6
16.0
16.4
16.9
17.3
17.7
18.1
18.5
18.9
19 . 3
19.7
20 = 1
20.6
21.0
21.4
21.8
22.2
3.2
1.8
2.2
2.6
3.0
3.3
3.7
4.1
4.4
4.8
5.2
5.5
5.9
6.3
6.7
7.0
7.4
7.8
8.1
8.5
8.9
9.2
9.6
10.0
10.4
10.7
11.1
11.5
11.8
12.2
12.6
12.9
13.3
13.7
14.1
14.4
14.8
15.2
15.5
15.9
16.3
16.6
17.0
17.4
17.8
18 . 1
18.5
18.9
19.2
19.6
20.0
3.3
1.7
2.0
2.3
2o7
3.0
3.3
3.7
4.0
4.3
4.7
5.0
5.3
5.7
6.0
6.3
6.7
7.0
7.3
7.7
8.0
8.3
8.6
9.0
9.3
9.6
10.0
10.3
10.6
11.0
11.3
11.6
12.0
12.3
12.6
13.0
13.3
13.6
14.0
14.3
14.6
15.0
15.3
15.6
16.0
16.3
16.6
17.0
17.3
17.6
18.0
3.4
1.5
1.8
2.1
2.4
2.7
3.0
3.3
3.6
3.9
4.2
4.5
4.8
5.1
5.4
5.7
6.0
6.3
6.6
6.9
7.2
7.5
7.8
8.1
8.4
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.2
13.5
13.8
14.1
14.4
14.7
15.0
15.3
15.6
15.9
16.2
3.5
1.3
1.6
1.9
2.2
2.4
2.7
3.0
3.2
3.5
3.8
4.0
4.3
4.6
4.8
5.1
5.4
5.7
5.9
6.2
6.5
6.7
7.0
7.3
7.5
7.8
8.1
8.3
8.6
8.9
9.2
9.4
9o7
10.0
10.2
10.5
10.8
11.0
11.3
11.6
11.8
12.1
12.4
12 o 7
12.9
13.2
13.5
13.7
14.0
14.3
14.5
3.6
1.2
1.5
1.7
1.9
2.2
2.4
2.7
2.9
3.1
3.4
3.6
3.9
4.1
4.4
4.6
4,8
5.1
5.3
5.6
5.8
6.1
6.3
6.5
6.8
7.0
7.3
7.5
7.7
8.0
8.2
8.5
8.7
9.0
9.2
9.4
9.7
9.9
10.2
10.4
10.7
10.9
11.1
11.4
11.6
11.9
12.1
12.3
12.6
12.8
13.1
3.7
1.1
1.3
1.5
1.7
2.0
2.2
2.4
2.6
2.8
3.0
3.3
3.5
3.7
3.9
4.1
4.4
4o6
4.8
5.0
5.2
5.4
5.7
5.9
6.1
6.3
6.5
6.8
7.0
7.2
7.4
7.6
7.8
8.1
8.3
8.5
8.7
8.9
9.1
9.4
9.6
9.8
10.0
10.2
10.5
10.7
10.9
11.1
11.3
11.5
11.8
3.8
1.0
1.2
1.4
1.6
1.8
2.0
2.2
2.4
2.5
2.7
2.9
3.1
3.3
3.5
3.7
3.9
4.1
4.3
4.5
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.2
7.4
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.2
10.4
10.6
3.9
0.9
1.1
1.2
1.4
1.6
1.8
1.9
2.1
2.3
2.5
2.6
2.8
3.0
3.2
3.3
3.5
3.7
3.9
4.1
4.2
4.4
4.6
4.8
4.9
5.1
5.3
5.5
5.6
5.8
6.0
6.2
6.3
6.5
6.7
6.9
7.0
7.2
7.4
7.6
7.8
7.9
8.1
8.3
8.5
8.6
8.8
9.0
9.2
9.3
9.5
222
-------
Table 53. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
,250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (mg/L)
4.0
0.79
0.95
1.11
1.27
1.43
1.58
1.74
1.90
2.06
2.22
2.38
2.54
2.69
2.85
3.01
3.17
3.33
3.49
3.65
3.80
3.96
4.12
4.28
4.44
4.60
4.75
4.91
5.07
5.23
5.39
5.55
5.71
5.86
6.02
6,18
6.34
6.50
6.66
6.82
6.97
7.13
7.29
7.45
7.61
7.77
7.92
8.08
8.24
8.40
8.56
4.1
0.71
0.86
1.00
1.14
1.28
1.43
1.57
1.71
1.85
2.00
2.14
2.28
2.42
2.57
2,71
2.85
2.99
3.14
3.28
3.42
3.56
3.71
3.85
3.99
4.13
4.28
4.42
4.56
4.70
4.85
4.99
5.13
5.27
5.42
5.56
5.70
5.84
5.99
6.13
6.27
6.42
6.56
6.70
6.84
6.99
7.13
7.27
7.41
7.56
7.70
4.2
0.64
0.77
0.90
1.03
1.15
1.28
1.41
1.54
1.67
1.80
1.92
2.05
2.18
2.31
2.44
2.56
2.69
2.82
2.95
3.08
3.21
3.33
3.46
3.59
3.72
3.85
3.98
4.10
4.23
4.36
4.49
4.62
4.74
4.87
5.00
5.13
5.26
5.39
5.51
5.64
5.77
5.90
6.03
6.16
6.28
6.41
6.54
6.67
6.80
6.92
4.3
0.58
0.69
0.81
0.92
1.04
1.15
1.27
1.38
1.50
1.61
1.73
1.85
1.96
2.08
2.19
2.31
2.42
2.54
2.65
2.77
2.88
3.00
3.11
3.23
3.35
3.46
3.58
3.69
3.81
3.92
4.04
4.15
4.27
4.38
4.50
4.61
4.73
4.84
4.96
5.08
5.19
5.31
5.42
5.54
5.65
5.77
5.88
6.00
6.11
6.23
4.4
0.52
0.62
0.73
0.83
0.93
1.04
1.14
1.25
1.35
1.45
1.56
1.66
1.76
1.87
1.97
2.08
2.18
2.28
2.39
2.49
2.59
2.70
2.80
2.91
3.01
3.11
3.22
3.32
3.42
3.53
3.63
3.74
3.84
3.94
4.05
4.15
4.25
4.36
4.46
4.57
4.67
4.77
4.88
4.98
5.08
5.19
5.29
5.40
5.50
5.60
4.5
0.47
0.56
0.65
0.75
0.84
0.93
1.03
1.12
1.21
1.31
1.40
1.49
1.59
1.68
1.77
1.87
1.96
2.05
2.15
2.24
2.33
2.43
2.52
2.61
2.71
2.80
2.89
2.99
3.08
3.17
3.27
3.36
3.45
3.55
3.64
3.73
3.83
3.92
4.01
4.11
4.20
4.29
4.39
4.48
4.57
4.67
4.76
4.85
4.95
5.04
4.6
0.42
0.50
0.59
0.67
0.76
0.84
0.92
1.01
1.09
1.18
1.26
1.34
1.43
1.51
1.59
1.68
1.76
1.85
1.93
2.01
2.10
2.18
2.27
2.35
2.43
2.52
2.60
2.69
2.77
2.85
2.94
3.02
3.11
3.19
3.27
3.36
3.44
3.53
3.61
3.69
3.78
3.86
3.95
4.03
4.11
4.20
4.28
4.37
4.45
4.53
4.7
0.38
0.45
0.53
0.60
0.68
0.76
0.83
0.91
0.98
1.06
1.13
1.21
1.28
1.36
1.43
1.51
1.59
1.66
1.74
1.81
1.89
1.96
2.04
2.11
2.19
2.27
2.34
2.42
2.49
2.57
2.64
2.72
2.79
2.87
2.94
3.02
3.10
3.17
3.25
3.32
3.40
3.47
3.55
3.62
3.70
3.78
3.85
3.93
4.00
4.08
4.8
0.34
0.41
0.48
0.54
0.61
0.68
0.75
0.82
0.88
0.95
1.02
1.09
1.15
1.22
1.29
1.36
1.43
1.49
1.56
1.63
1.70
1.77
1.83
1.90
1.97
2.04
2.11
2.17
2.24
2.31
2.38
2.45
2.51
2.58
2.65
2.72
2.78
2.85
2.92
2.99
3.06
3.12
3.19
3.26
3.33
3.40
3.46
3.53
3.60
3.67
4.9
0.31
0.37
0.43
0.49
0.55
0.61
0.67
0.73
0.79
0.86
0.92
0.98
1.04
1.10
1.16
1.22
1.28
1.34
1.41
1.47
1.53
1.59
1.65
1.71
1.77
1.83
1.89
1.96
2.02
2.08
2.14
2.20
2.26
2.32
2.38
2.44
2.50
2.57
2.63
2.69
2.75
2.81
2.87
2.93
2.99
3.05
3.12
3.18
3.24
3.30
223
-------
Table 54. List od Chlorophenols used by Konemann and Musch
(1981) to develop the Fish 96-h SAR (pH 7.8).
96-h LC50 log
Chemical (mg/L) Kow
Phenol 31.2 1.55
2-Chlorophenol 13.5 2.27
3-Chlorophenol 7.9 2.27
2,4-Dichlorophenol 5.9 2.93
3,5-Dichlorophenol 4.7 2.93
2,3,5-Trichlorophenol 4.7 3.69
2,3,6-Trichlorophenol 13.3 3.69
3,4,5-Trichlorophenol 2.4 3.69
2,3,4,5-Tetrachlorophenol 2.4 4.42
2,3,5,6-Tetrachlorophenol 3.9 4.42
Pentachlorophenol 0.77 5.19
224
-------
SUBSTITUTED PHENOLS
FISH 96-h LC50 at pH 6.0 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 55 from the SAR reported by Saarikoski and
Viluksela (1982). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Saarikoski and Viluksela is:
log (1/LC50) - 0.73 log Kow - 0.61
LC50 is in millimoles per liter. N=19; Coefficient of
Determination (R2) = 0.933
APPLICATION:
This SAR may be used to estimated toxicity for:
1. Substituted phenols
OTHER APPLICATIONS:
None at present.
LIMITATIONS:
This SAR was developed on substituted phenols within the
log Kow range of 1.46 to 5.15. For log Kow values greater than
5.0, a test duration of greater than 96 hours may be required for
proper expression of toxicity. Under this circumstance, the
appropriate SARs to use are the Fish 14-d LC50 by Konemann,
(page 23) and the Daphnid 16-d LC50 and EC50 of Hermans, et al.
(pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in
a saturated solution during an exposure period of 96 hours.
REFERENCE:
Saarikoski J and M Viluksela. 1982. Relation between
physicochemical properties of phenols and their toxicity and
accumulation in fish. Ecotoxicology and Environmental Safety
6:501-512.
225
-------
Table 55. Substituted Phenols, pH 6.0: Fish 96-h LC50 values (mg/L)
based on a SAR developed by Saarikoski and Viluksela (1982)
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
0.0
204
244
285
326
367
407
448
489
530
570
611
652
693
733
774
815
855
896
937
978
1018
1059
1100
1141
1181
1222
1263
1304
1344
1385
1426
1467
1507
1548
1589
1630
1670
1711
1752
1792
1833
1874
1915
1955
1996
2037
2078
2118
2159
2200
0.1
172
207
241
275
310
344
379
413
448
482
517
551
585
620
654
689
723
758
792
826
861
895
930
964
999
1033
1067
1102
1136
1171
1205
1240
1274
1309
1343
1377
1412
1446
1481
1515
1550
1584
1618
1653
1687
1722
1756
1791
1825
1859
0.2
146
175
204
233
262
291
320
349
378
408
437
466
495
524
553
582
611
640
669
699
728
757
786
815
844
873
902
931
961
990
1019
1048
1077
1106
1135
1164
1193
1223
1252
1281
1310
1339
1368
1397
1426
1455
1484
1514
1543
1572
0.3
123
148
172
197
221
246
271
295
320
344
369
394
418
443
467
492
517
541
566
590
615
640
664
689
714
738
763
787
812
837
861
886
910
935
960
984
1009
1033
1058
1083
1107
1132
1156
1181
1206
1230
1255
1279
1304
1329
0.4
104
125
146
166
187
208
229
250
270
291
312
333
354
374
395
416
437
458
478
499
520
541
562
582
603
624
645
666
686
707
728
749
769
790
811
832
853
873
894
915
936
957
977
998
1019
1040
1061
1081
1102
1123
0.5
88
105
123
141
158
176
193
211
229
246
264
281
299
316
334
352
369
387
404
422
439
457
475
492
510
527
545
563
580
598
615
633
650
668
686
703
721
738
756
773
791
809
826
844
861
879
897
914
932
949
0.6
74
89
104
119
134
149
163
178
193
. 208
223
238
253
267
282
297
312
327
342
357
371
386
401
416
431
446
461
475
490
505
520
535
550
565
580
594
609
624
639
654
669
684
698
713
728
743
758
773
788
802
0.7
63
75
88
100
113
126
138
151
163
176
188
201
214
226
239
251
264
276
289
301
314
327
339
352
364
377
389
402
414
427
440
452
465
477
490
502
515
528
540
553
565
578
590
603
615
628
641
653
666
678
0.8
53
64
74
85
96
106
117
127
138
149
159
170
180
191
202
212
223
234
244
255
265
276
287
297
308
319
329
340
350
361
372
382
393
403
414
425
435
446
457
467
478
488
499
510
520
531
541
552
563
573
0.9
45
54
63
72
81
90
99
108
117
126
135
144
153
162
171
179
188
197
206
215
224
233
242
251
260
269
278
287
296
305
314
323
332
341
350
359
368
377
386
395
404
413
422
431
440
449
458
467
476
485
226
-------
Table 55
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Continued.
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
38
46
53
61
68
76
83
91
99
106
114
121
129
137
144
152
159
167
174
182
190
197
205
212
220
228
235
243
250
258
266
273
281
288
296
303
311
319
326
334
341
349
357
364
372
379
387
394
402
410
1.1
32
38
45
51
58
64
71
77
83
90
96
103
109
115
122
128
135
141
147
154
160
167
173
180
186
192
199
205
212
218
224
231
237
244
250
256
263
269
276
282
289
295
301
308
314
321
327
333
340
346
1.2
27
33
38
43
49
54
60
65
70
76
81
87
92
98
103
108
114
119
125
130
136
141
146
152
157
163
168
173
179
184
190
195
201
206
211
217
222
228
233
238
244
249
255
260
266
271
276
282
287
293
1.3
23
27
32
37
41
46
50
55
60
64
69
73
78
82
87
92
96
101
105
110
115
119
124
128
133
137
142
147
151
156
160
165
170
174
179
183
188
192
197
202
206
211
215
220
224
229
234
238
243
247
1.4
19
23
27
31
35
39
43
46
50
54
58
62
66
70
74
77
81
85
89
93
97
101
105
108
112
116
120
124
128
132
136
139
143
147
151
155
159
163
167
170
174
178
182
186
190
194
198
201
205
209
1.5
16
20
23
26
29
33
36
39
43
46
49
52
56
59
62
65
69
72
75
79
82
85
88
92
95
98
101
105
108
111
115
118
121
124
128
131
134
137
141
144
147
151
154
157
160
164
167
170
173
177
1.6
14
17
19
22
25
28
30
33
36
39
42
44
47
50
53
55
58
61
64
66
69
72
75
77
80
83
86
89
91
94
97
100
102
105
108
111
113
116
119
122
125
127
130
133
136
138
141
144
147
149
1.7
12
14
16
19
21
23
26
28
30
33
35
37
40
42
44
47
49
51
54
56
58
61
63
65
68
70
73
75
77
80
82
84
87
89
91
94
96
98
101
103
105
108
110
112
115
117
119
122
124
126
1.8
10
12
14
16
18
20
22
24
26
28
30
32
34
36
38
40
42
43
45
47
49
51
53
55
57
59
61
63
65
67
69
71
73
75
77
79
81
83
85
87
89
91
93
95
97
99
101
103
105
107
1.9
8
10
12
13
15
17
18
20
22
23
25
27
28
30
32
33
35
37
38
40
42
43
45
47
48
50
52
53
55
57
58
60
62
64
65
67
69
70
72
74
75
77
79
80
82
84
85
87
89
90
227
-------
Table 55. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
7.1
8.5
9.9
11.3
12.7
14.1
15.5
17.0
18.4
19.8
21.2
22.6
24.0
25.4
26.8
28.3
29.7
31.1
32.5
33.9
35.3
36.7
38.1
39.6
41.0
42.4
43.8
45.2
46.6
48.0
49.4
50.9
52.3
53.7
55.1
56.5
57.9
59.3
60.7
62.2
63.6
65.0
66.4
67.8
69.2
70.6
72.0
73.5
74.9
76.3
2.1
6.0
7.2
8.4
9e6
10.7
11.9
13.1
14.3
15.5
16.7
17.9
19.1
20.3
21.5
22.7
23.9
25.1
26.3
27.5
28.7
29.8
31.0
32.2
33.4
34.6
35.8
37.0
38.2
39.4
40.6
41.8
43.0
44.2
45.4
46.6
47.8
49.0
50.1
51.3
52.5
53.7
54.9
56.1
57.3
58.5
59.7
60.9
62.1
63.3
64.5
2.2
5.0
6.1
7.1
8.1
9.1
10.1
11.1
12.1
13.1
14.1
15.1
16.1
17.2
18.2
19.2
20.2
21.2
22.2
23.2
24.2
25.2
26.2
27.2
28.3
29.3
30.3
31.3
32.3
33.3
34.3
35.3
36.3
37.3
38.4
39.4
40.4
41.4
42.4
43.4
44.4
45.4
46.4
47.4
48.4
49.5
50.5
51.5
52.5
53.5
54.5
2.3
4.3
5.1
6.0
6.8
7.7
8.5
9.4
10.2
11.1
11.9
12.8
13.6
14.5
15.4
16.2
17.1
17.9
18.8
19.6
20.5
21.3
22.2
23.0
23.9
24.7
25.6
26.4
27.3
28.2
29.0
29.9
30.7
31.6
32.4
33.3
34.1
35.0
35.8
36.7
37.5
38.4
39.2
40.1
40.9
41.8
42.7
43.5
44.4
45.2
46.1
2.4
3.6
4.3
5.0
5.8
6.5
7.2
7.9
8.7
9.4
10.1
10.8
11.5
12.3
13.0
13.7
14.4
15.1
15.9
16.6
17.3
18.0
18.7
19.5
20.2
20.9
21.6
22.4
23.1
23.8
24.5
25.2
26.0
26.7
27.4
28.1
28.8
29.6
30.3
31.0
31.7
32.4
33.2
33.9
34.6
35.3
36.1
36.8
37.5
38.2
38.9
2.5
3.0
3.7
4.3
4.9
5.5
6.1
6.7
7.3
7.9
8.5
9.1
9.8
10.4
11.0
11.6
12.2
12.8
13.4
14.0
14.6
15.2
15.8
16.5
17.1
17.7
18.3
18.9
19.5
20.1
20.7
21.3
21.9
22.6
23.2
23.8
24.4
25.0
25.6
26.2
26.8
27.4
28.0
28.6
29.3
29.9
30.5
31.1
31.7
32.3
32.9
2.6
2.6
3.1
3.6
4.1
4.6
5.2
5.7
6.2
6.7
7.2
7.7
8.2
8.8
9.3
9.8
10.3
10.8
11.3
11.9
12.4
12.9
13.4
13.9
14.4
14.9
15.5
16.0
16.5
17.0
17.5
18.0
18.5
19.1
19.6
20.1
20.6
21.1
21.6
22.2
22.7
23.2
23.7
24.2
24.7
25.2
25.8
26.3
26.8
27.3
27.8
2.7
2.2
2.6
3.0
3.5
3.9
4.4
4.8
5.2
5.7
6.1
6.5
7.0
7.4
7.8
8.3
8.7
9.1
9.6
10.0
10.5
10.9
11.3
11.8
12.2
12.6
13.1
13.5
13.9
14.4
14.8
15.2
15.7
16.1
16.5
17.0
17.4
17.9
18.3
18.7
19.2
19.6
20.0
20.5
20.9
21.3
21.8
22.2
22.6
23.1
23.5
2.8
1.8
2.2
2.6
2.9
3.3
3.7
4.0
4.4
4.8
5.2
5.5
5.9
6.3
6.6
7.0
7.4
7.7
8.1
8.5
8.8
9.2
9.6
9.9
10.3
10.7
11.0
11.4
11.8
12.1
12.5
12.9
13.3
13.6
14.0
14.4
14.7
15.1
15.5
15.8
16.2
16.6
16.9
17.3
17.7
18.0
18.4
18.8
19.1
19.5
19.9
2.9
1.6
1.9
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.4
4.7
5.0
5.3
5.6
5.9
6.2
6o5
6.8
7.2
7.5
7.8
8.1
8.4
8.7
9.0
9.3
9.6
10.0
10.3
10.6
10.9
11.2
11.5
11.8
12.1
12.4
12.8
13.1
13.4
13.7
14.0
14.3
14.6
14.9
15.2
15.6
15.9
16.2
16.5
16.8
228
-------
Table 55. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
1.3
1.6
1.8
2.1
2.4
2.6
2.9
3.2
3.4
3.7
3.9
4.2
4.5
4.7
5.0
5.3
5.5
5.8
6.0
6.3
6.6
6.8
7.1
7.4
7.6
7.9
8.2
8.4
8.7
8.9
9.2
9.5
9.7
10.0
10.3
10.5
10.8
11.0
11.3
11.6
11.8
12.1
12.4
12.6
12.9
13.2
13.4
13.7
13.9
14.2
3.1
1.1
1.3
1.6
1.8
2.0
2.2
2.4
2.7
2.9
3.1
3.3
3.6
3.8
4.0
4.2
4.4
4.7
4.9
5.1
5.3
5.6
5.8
6.0
6.2
6.4
6.7
6.9
7.1
7.3
7.6
7.8
8.0
8.2
8.4
8.7
8.9
9.1
9.3
9.6
9.8
10.0
10.2
10.4
10.7
10.9
11.1
11.3
11.6
11.8
12.0
3.2
0.9
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
3.9
4.1
4.3
4.5
4.7
4.9
5.1
5.3
5.5
5.6
5.8
6.0
6.2
6.4
6.6
6.8
7.0
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.1
3.3
0.8
1.0
1.1
1.3
1.4
1.6
1.7
1.9
2.1
2.2
2.4
2.5
2.7
2.9
3.0
3.2
3.3
3.5
3.7
3.8
4.0
4.1
4.3
4.4
4.6
4.8
4.9
5.1
5.2
5.4
5.6
5.7
5.9
6.0
6.2
6.4
6.5
6.7
6.8
7.0
7.1
7.3
7.5
7.6
7.8
7.9
8.1
8.3
8.4
8.6
3.4
0.7
0.8
0.9
1.1
1.2
1.3
1.5
1.6
1.7
1.9
2.0
2.1
2.3
2.4
2.6
2.7
2.8
3.0
3.1
3.2
3.4
3.5
3,6
3.8
3.9
4.0
4.2
4.3
4.4
4.6
4.7
4.8
5.0
5.1
5.2
5.4
5.5
5.6
5.8
5.9
6.0
6.2
6.3
6.4
6.6
6.7
6.8
7.0
7.1
7.3
3.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.2
2.3
2.4
2.5
2.6
2.7
2.8
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
5.6
5.7
5.8
5.9
6.0
6.1
3.6
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
3.7
0.4
0.5
0.6
0.6
0.7
0.8
0.9
1.0
1.1
1.1
1.2
1.3
1.4
1.5
1.5
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.2
2.3
2.4
2.4
2.5
2.6
2.7
2.8
2.8
2.9
3.0
3.1
3.2
3.2
3.3
3.4
3.5
3.6
3.6
3.7
3.8
3.9
4.0
4.1
4.1
4.2
4.3
4.4
3.8
0.3
0.4
0.5
0.5
0.6
0.7
0.8
0.8
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.8
1.9
1.9
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.5
2.5
2.6
2.7
2.7
2.8
2.9
2.9
3.0
3.1
3.2
3.2
3.3
3.4
3.4
3.5
3.6
3.6
3.7
3.9
0.3
0.3
0.4
0.5
0.5
0.6
0.6
0.7
0.8
0.8
0.9
0.9
1.0
1.0
1.1
1.2
1.2
1.3
1.3
1.4
1.4
1.5
1.6
1.6
1.7
1.7
1.8
1.9
1.9
2.0
2.0
2.1
2.1
2.2
2.3
2.3
2.4
2.4
2.5
2.5
2.6
2.7
2.7
2.8
2.8
2.9
3.0
3.0
3.1
3.1
229
-------
Table 55. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
0.24
0.29
0.34
0.39
0.44
0.49
0.54
0.59
0.64
0.69
0.73
0.78
0.83
0.88
0.93
0.98
1.03
1.08
1.13
1.18
1.22
1.27
1.32
1.37
1.42
1.47
1.52
1.57
1.62
1.67
1.71
1.76
1.81
1.86
1.91
1.96
2.01
2.06
2.11
2.16
2.20
2.25
2.30
2.35
2-40
2o45
2.50
2.55
2.60
2.64
4.1
0.21
0.25
0.29
0.33
0.37
0.41
0.46
0.50
0.54
0.58
0.62
0.66
0.70
0.75
0.79
0.83
0.87
0.91
0.95
0.99
1.03
1.08
1.12
1.16
1.20
1.24
1.28
1.32
1.37
1.41
1.45
1.49
1.53
1.57
1.61
1.66
1.70
1.74
1.78
1.82
1.86
1.90
1,95
1.99
2.03
2.07
2.11
2.15
2.19
2.24
4.2
0.17
0.21
0.24
0.28
0.31
0.35
0.38
0.42
0.45
0.49
0.52
0.56
0.59
0.63
0.66
0.70
0.73
0.77
0.80
0.84
0.87
0.91
0.94
0.98*
1.01
1.05
1.08
1.12
1.15
1.19
1.22
1.26
1.29
1.33
1.36
1.40
1.43
1.47
1.50
1.54
1.57
1.61
1.64
1.68
1.71
1.75
1.78
1.82
1.85
1.89
4.3
0.15
0.18
0.21
0.24
0.27
0.30
0.33
0.35
0.38
0.41
0.44
0.47
0.50
0.53
0.56
0.59
0.62
0.65
0.68
0.71
0.74
0.77
0.80
0.83
0.86
0.89
0.92
0.95
0.98
1.01
1.04
1.06
1.09
1.12
1.15
1.18
1.21
1.24
1.27
1.30
1.33
1.36
1.39
1.42
1.45
1.48
1.51
1.54
1.57
1.60
4.4
0.13
0.15
0.18
0.20
0.23
0.25
0.28
0.30
0.33
0.35
0.38
0.40
0.43
0.45
0.48
0.50
0.53
0.55
0.58
0.60
0.63
0.65
0.68
0.70
0.73
0.75
0.78
0.80
0.83
0.85
0.88
0.90
0.93
0.95
0.98
1.00
1.03
1.05
1.08
1.10
1.13
1.15
1.18
1.20
1.23
1.25
1.28
1.30
1.33
1.35
4.5
0.11
0.13
0.15
0.17
0.19
0.21
0.23
0.25
0.27
0.30
0.32
0.34
0.36
0.38
0.40
0.42
0.44
0.46
0.49
0.51
0.53
0.55
0.57
0.59
0.61
0.63
0.66
0.68
0.70
0.72
0.74
0.76
0.78
0.80
0.82
0.85
0.87
0.89
0.91
0.93
0.95
0.97
0.99
1.01
1.04
1.06
1.08
1.10
1.12
1.14
4.6
0.09
0.11
0.13
0.14
0.16
0.18
0.20
0.21
0.23
0.25
0.27
0.29
0.30
0.32
0.34
0.36
0.38
0.39
0.41
0.43
0.45
0.46
0.48
0.50
0.52
0.54
0.55
0.57
0.59
0.61
0.63
0.64
0.66
0.68
0.70
0.71
0.73
0.75
0.77
0.79
0.80
0.82
0.84
0.86
0.88
0.89
0.91
0.93
0.95
0.96
4.7
0.08
0.09
Oell
0.12
0.14
0.15
0.17
0.18
0.20
0.21
0.23
0.24
0.26
0.27
0.29
0.30
0.32
0.33
0.35
0.36
0.38
0.39
0.41
0.42
0.44
0.45
0.47
0.48
0.50
0.51
0.53
0.54
0.56
0.57
0.59
0.60
0.62
0.63
0.65
0.66
0.68
0.69
0.71
0.72
0.74
0.76
0.77
0.79
0.80
0.82
4.8
0.06
0.08
0.09
0.10
0.11
0.13
0.14
0.15
0.17
0.18
0.19
0.20
0.22
0.23
0.24
0.26
0.27
0.28
0.29
0.31
0.32
0.33
0.34
0.36
0.37
0.38
0.40
0.41
0.42
0.43
0.45
0.46
0.47
0.49
0.50
0.51
0.52
0.54
0.55
0.56
0.57
0.59
0.60
0.61
0.63
0.64
0.65
0.66
0.68
0.69
4.9
0.05
0.06
0.08
0.09
0.10
0.11
0.12
0.13
0.14
0.15
0.16
0.17
0.18
0.19
0.21
0.22
0,23
0.24
0.25
0.26
0.27
0.28
0.29
0.30
0.31
0.32
0.33
0.35
0.36
0.37
0.38
0.39
0.40
0.41
0.42
0.43
0.44
0.45
0.46
0.47
0.49
0.50
0.51
0.52
0.53
0.54
0.55
0.56
0.57
0.58
230
-------
Table 56. List of Substituted Phenols used by Saarikoski and
Viluksela to develop the Fish 96-h LC50 SAR (pH 6)
Chemical96-h LC50log
(mg/L) Kow
Phenol 43~76T746
3-Methylphenol 23.1 1.96
4-Nitrophenol 9.0 1.96
3-Nitrophenol 11.0 2.00
4-Chlorophenol 7.7 2.39
2,6-Dichlorophenol 0.99 2.84
2,3,6-Trimethylphenol 0.39 2.86
2,4-Dichlorophenol 3.5 3.08
4-Chloro-3,5-methylphenol 3.4 3.51
3.4.5-Trichloro-2,6-dimethoxyphenol 2.4 3.74
2-tert-butyl-4-Methylphenol 2.1 3.79
2,4,5-Trichlorophenol 0.99 3.80
2,4,6-Trichlorophenol 0.88 4.03
2,3,4,6-Tetrachlorophenol 0.34 4.45
Pentachlorophenol 0.12 5.15
231
-------
232
-------
SUBSTITUTED PHENOLS
FISH 96-h LC50 at pH 7.0 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 57 from the SAR reported by Saarikoski and
Viluksela (1982). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Saarikoski and Viluksela is:
log (1/LC50) - 0.61 log Kow - 0.38
LC50 is in millimoles per liter. N=15; Coefficient of
Determination (R2) = 0.954
APPLICATION:
This SAR may be used to estimated toxicity for:
1. Substituted phenols
OTHER APPLICATIONS:
None at present.
LIMITATIONS:
This SAR was developed on substituted phenols within the
log Kow range of 1.46 to 5.15. For log Kow values greater than
5.0, a test duration of greater than 96 hours may be required for
proper expression of toxicity. Under this circumstance, the
appropriate SARs to use are the Fish 14-d LC50 by Konemann,
(page 23) and the daphnid 16-d LC50 and EC50 of Hermans, et al.
(pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in
a saturated solution during an exposure period of 96 hours.
REFERENCE:
Saarikoski J and M Viluksela. 1982. Relation between
physicochemical properties of phenols and their toxicity and
accumulation in fish. Ecotoxicology and Environmental Safety
6:501-512.
233
-------
Table 57. Substituted Phenols pH 7: Fish 96-h LC50 values (mg/L)
based on a SAR developed by Saarikoski and Viluksela (1982)
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
0.0
120
144
168
192
216
240
264
288
312
336
360
384
408
432
456
480
504
528
552
576
600
624
648
672
696
720
744
768
792
816
840
864
888
912
936
960
984
1008
1031
1055
1079
1103
1127
1151
1175
1199
1223
1247
1271
1295
0.1
104
125
146
167
188
208
229
250
271
292
313
334
354
375
396
417
438
459
479
500
521
542
563
584
605
625
646
667
688
709
730
750
771
792
813
834
855
875
896
917
938
959
980
1001
1021
1042
1063
1084
1105
1126
0.2
91
109
127
145
163
181
199
217
235
254
272
290
308
326
344
362
380
398
417
435
453
471
489
507
525
543
562
580
598
616
634
652
670
688
706
725
743
761
779
797
815
833
851
869
888
906
924
942
960
978
0.3
79
94
110
126
142
157
173
189
205
220
236
252
268
283
299
315
331
346
362
378
393
409
425
441
456
472
488
504
519
535
551
567
582
598
614
630
645
661
677
693
708
724
740
756
771
787
803
818
834
850
0.4
68
82
96
109
123
137
150
164
178
191
205
219
233
246
260
274
287
301
315
328
342
356
369
383
397
410
424
438
451
465
479
492
506
520
533
547
561
574
588
602
615
629
643
657
670
684
698
711
725
739
0.5
59
71
83
95
107
119
131
143
155
166
178
190
202
214
226
238
250
261
273
285
297
309
321
333
345
357
368
380
392
404
416
428
440
452
464
475
487
499
511
523
535
547
559
570
582
594
606
618
630
642
0.6
52
62
72
83
93
103
114
124
134
145
155
165
176
186
196
207
217
227
238
248
258
269
279
289
300
310
320
330
341
351
361
372
382
392
403
413
423
434
444
454
465
475
485
496
506
516
527
537
547
558
0.7
45
54
63
72
81
90
99
108
117
126
135
144
153
162
171
179
188
197
206
215
224
233
242
251
260
269
278
287
296
305
314
323
332
341
350
359
368
377
386
395
404
413
422
431
440
449
458
467
476
485
0.8
39
47
55
62
70
78
86
94
101
109
117
125
133
140
148
156
164
172
179
187
195
203
211
218
226
234
242
250
257
265
273
281
289
296
304
312
320
328
335
343
351
359
367
374
382
390
398
406
413
421
0.9
34
41
47
54
61
68
75
81
88
95
102
108
115
122
129
136
142
149
156
163
169
176
183
190
197
203
210
217
224
230
237
244
251
258
264
271
278
285
291
298
305
312
318
325
332
339
346
352
359
366
234
-------
Table 57. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
29
35
41
47
53
59
65
71
77
82
88
94
100
106
112
118
124
130
135
141
147
153
159
165
171
177
183
188
194
200
206
212
218
224
230
236
241
247
253
259
265
271
277
283
289
294
300
306
312
318
1.1
26
31
36
41
46
51
56
61
67
72
77
82
87
92
97
102
107
113
118
123
128
133
138
143
148
154
159
164
169
174
179
184
189
194
200
205
210
215
220
225
230
235
240
246
251
256
261
266
271
276
1.2
22
27
31
36
40
44
49
53
58
62
67
71
76
80
84
89
93
98
102
107
111
116
120
124
129
133
138
142
147
151
156
160
165
169
173
178
182
187
191
196
200
205
209
213
218
222
227
231
236
240
1.3
19
23
27
31
35
39
43
46
50
54
58
62
66
70
73
77
81
85
89
93
97
100
104
108
112
116
120
124
128
131
135
139
143
147
151
155
158
162
166
170
174
178
182
185
189
193
197
201
205
209
1.4
17
20
24
27
30
34
37
40
44
47
50
54
57
60
64
67
71
74
77
81
84
87
91
" 94
97
101
104
107
111
114
118
121
124
128
131
134
138
141
144
148
151
154
158
161
165
168
171
175
178
181
1.5
15
18
20
23
26
29
32
35
38
41
44
47
50
53
55
58
61
64
67
70
73
76
79
82
85
88
90
93
96
99
102
105
108
111
114
117
120
123
125
128
131
134
137
140
143
146
149
152
155
158
1.6
13
15
18
20
23
25
28
30
33
35
38
41
43
46
48
51
53
56
58
61
63
66
68
71
74
76
79
81
84
86
89
91
94
96
99
101
104
106
109
112
114
117
119
122
124
127
129
132
134
137
1.7
11
13
15
18
20
22
24
26
29
31
33
35
37
40
42
44
46
48
51
53
55
57
59
62
64
66
68
70
73
75
77
79
82
84
86
88
90
93
95
97
99
101
104
106
108
110
112
115
117
119
1.8
10
11
13
15
17
19
21
23
25
27
29
31
33
34
36
38
40
42
44
46
48
50
52
54
56
57
59
61
63
65
67
69
71
73
75
77
78
80
82
84
86
88
90
92
94
96
98
100
101
103
1.9
8
10
12
13
15
17
18
20
22
23
25
27
28
30
32
33
35
37
38
40
42
43
45
47
48
50
52
53
55
57
58
60
62
63
65
67
68
70
72
73
75
77
78
80
82
83
85
86
88
90
235
-------
Table 57. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
7.2
8.7
10.1
11.6
13.0
14.5
15.9
17.3
18.8
20.2
21.7
23.1
24.6
26.0
27.5
28.9
30.4
31.8
33.2
34.7
36.1
37.6
39.0
40.5
41.9
43.4
44.8
46.3
47.7
49.1
50.6
52.0
53.5
54.9
56.4
57.8
59.3
60.7
62.2
63.6
65.0
66.5
67.9
69.4
70.8
72.3
73.7
75.2
76.6
78.1
2.1
6.3
7.5
8.8
10.0
11.3
12.6
13.8
15.1
16.3
17.6
18.8
20.1
21.4
22.6
23.9
25.1
26.4
27.6
28.9
30.1
31.4
32.7
33.9
35.2
36.4
37.7
38.9
40.2
41.4
42.7
44.0
45.2
46.5
47.7
49.0
50.2
51.5
52.8
54.0
55.3
56.5
57.8
59.0
60.3
61.5
62.8
64.1
65.3
66.6
67.8
2.2
5.5
6o5
7.6
8.7
9.8
10.9
12.0
13.1
14.2
15.3
16.4
17.5
18.6
19.6
20.7
21.8
22.9
24.0
25.1
26.2
27.3
28.4
29.5
30.6
31.7
32.7
33.8
34.9
36.0
37.1
38.2
39.3
40.4
41.5
42.6
43.7
44.7
45.8
46.9
48.0
49.1
50.2
51.3
52.4
53.5
54.6
55.7
56.8
57.8
58.9
2.3
4.7
5.7
6.6
7.6
8.5
9.5
10.4
11.4
12.3
13.3
14.2
15.2
16.1
17.1
18.0
19.0
19.9
20.9
21.8
22.8
23.7
24.7
25.6
26.6
27.5
28.5
29.4
30.3
31.3
32.2
33.2
34.1
35.1
36.0
37.0
37.9
38.9
39.8
40.8
41.7
42.7
43.6
44.6
45.5
46.5
47.4
48.4
49.3
50.3
51.2
2.4
4.1
4.9
5.8
6.6
7.4
8.2
9.1
9.9
10.7
11.5
12.4
13.2
14.0
14.8
15.7
16.5
17.3
18.1
19.0
19.8
20.6
21.4
22. 3L
23.1
23.9
24.7
25.5
26.4
27.2
28.0
28.8
29.7
30.5
31.3
32.1
33.0
33.8
34.6
35.4
36.3
37.1
37.9
38.7
39.6
40.4
41.2
42.0
42.9
43.7
44.5
2.5
3.6
4.3
5.0
5.7
6.4
7.2
7.9
8.6
9.3
10.0
10.7
11.5
12.2
12.9
13.6
14.3
15.0
15.8
16.5
17.2
17.9
18.6
19.3
20.1
20.8
21.5
22.2
22.9
23.6
24.3
25.1
25.8
26.5
27.2
27.9
28.6
29.4
30.1
30.8
31.5
32.2
32.9
33.7
34.4
35.1
35.8
36.5
37.2
38.0
38.7
2.6
3.1
3.7
4.4
5.0
5.6
6.2
6.8
7.5
8.1
8.7
9.3
10.0
10.6
11.2
11.8
12.4
13.1
13.7
14.3
14.9
15.6
16.2
16.8
17.4
18.0
18.7
19.3
19.9
20.5
21.2
21.8
22.4
23.0
23.6
24.3
24.9
25.5
26.1
26.8
27.4
28.0
28.6
29.2
29.9
30.5
31.1
31.7
32.4
33.0
33.6
2.7
2.7
3.2
3.8
4.3
4.9
5.4
5.9
6.5
7.0
7.6
8.1
8.7
9.2
9.7
10.3
10.8
11.4
11.9
12.4
13.0
13.5
14.1
14.6
15.1
15.7
16.2
16.8
17.3
17.8
18.4
18.9
19.5
20.0
20.5
21.1
21.6
22.2
22.7
23.3
23.8
24.3
24.9
25.4
26.0
26.5
27.0
27.6
28.1
28.7
29.2
2.8
2.3
2.8
3.3
3.8
4.2
4.7
5.2
5.6
6.1
6.6
7.0
7.5
8.0
8.5
8.9
9.4
9.9
10.3
10.8
11.3
11.7
12.2
12.7
13.2
13.6
14.1
14.6
15.0
15.5
16.0
16.4
16.9
17.4
17.9
18.3
18.8
19.3
19.7
20.2
20.7
21.1
21.6
22.1
22.6
23.0
23.5
24.0
24.4
24.9
25.4
2.9
2.0
2.4
2.9
3.3
3.7
4.1
4.5
4.9
5.3
5.7
6.1
6.5
6.9
7.3
7.8
8.2
8.6
9.0
9.4
9.8
10.2
10.6
11.0
11.4
11.8
12.2
12.7
13.1
13.5
13.9
14.3
14.7
15.1
15.5
15.9
16.3
16.7
17.1
17.6
18.0
18.4
18.8
19.2
19.6
20.0
20.4
20.8
21.2
21.6
22.0
236
-------
Table 57. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
1.8
2.1
2.5
2.8
3.2
3.5
3.9
4.3
4.6
5.0
5.3
5.7
6.0
6.4
6.7
7.1
7.5
7.8
8.2
8.5
8.9
9.2
9.6
9.9
10.3
10.6
11.0
11.4
11.7
12.1
12.4
12.8
13.1
13.5
13.8
14.2
14.5
14.9
15.3
15.6
16.0
16.3
16.7
17.0
17.4
17.7
18.1
18.5
18.8
19.2
3.1
1.5
1.8
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.2
5.5
5.9
6.2
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.6
8.9
9.2
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.0
12.3
12.6
12.9
13.3
13.6
13.9
14.2
14.5
14.8
15.1
15.4
15.7
16.0
16.3
16.6
3.2
1.3
1.6
1.9
2.1
2.4
2.7
2.9
3.2
3.5
3.8
4.0
4.3
4.6
4.8
5.1
5.4
5.6
5.9
6.2
6.4
6.7
7.0
7.2
7.5
7.8
8.0
8.3
8.6
8.8
9.1
9.4
9.6
9.9
10.2
10.4
10.7
11.0
11.3
11.5
11.8
12.1
12.3
12.6
12.9
13.1
13.4
13.7
13.9
14.2
14.5
3.3
1.2
1.4
1.6
1.9
2.1
2.3
2.6
2.8
3.0
3.3
3.5
3.7
4.0
4.2
4.4
4.7
4.9
5.1
5.4
5.6
5.8
6.1
6.3
6.5
6.8
7.0
7.2
7.4
7.7
7.9
8.1
8.4
8.6
8.8
9.1
9.3
9.5
9.8
10.0
10.2
10.5
10.7
10.9
11.2
11.4
11.6
11.9
12.1
12.3
12.6
3.4
1.0
1.2
1.4
1.6
1.8
2.0
2.2
2.4
2.6
2.8
3.0
3.2
3.4
3.6
3.8
4.0
4.2
4.5
4.7
4.9
5.1
5.3
5.5
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.5
7.7
7.9
8.1
8.3
8.5
8.7
8.9
9.1
9.3
9.5
9.7
9.9
10.1
10.3
10.5
10.7
10.9
3.5
0.9
1.1
1.2
1.4
1.6
1.8
1.9
2.1
2.3
2.5
2.6
2.8
3.0
3.2
3.3
3.5
3.7
3.9
4.0
4.2
4.4
4.6
4.7
4.9
5.1
5.3
5.4
5.6
5.8
6.0
6.2
6.3
6.5
6.7
6.9
7.0
7.2
7.4
7.6
7.7
7.9
8.1
8.3
8.4
8.6
8.8
9.0
9.1
9.3
9.5
3.6
0.8
0.9
1.1
1.2
1.4
1.5
1.7
1.8
2.0
2.1
2.3
2.4
2.6
2.7
2.9
3.1
3.2
3.4
3.5
3.7
3.8
4.0
.4.1
4.3
4.4
4.6
4.7
4.9
5.0
5.2
5.3
5.5
5.7
5.8
6.0
6.1
6.3
6.4
6.6
6.7
6.9
7.0
7.2
7.3
7.5
7.6
7.8
7.9
8.1
8.2
3.7
0.7
0.8
0.9
1.1
1.2
1.3
1.5
1.6
1.7
1.9
2.0
2.1
2.3
2.4
2.5
2.7
2.8
2.9
3.1
3.2
3.3
3.5
3.6
3.7
3.8
4.0
4.1
4.2
4.4
4.5
4.6
4.8
4.9
5.0
5.2
5.3
5.4
5.6
5.7
5.8
6.0
6.1
6.2
6.4
6.5
6.6
6.8
6.9
7.0
7.2
3.8
0.6
0.7
0.8
0.9
1.0
1.2
1.3
1.4
1.5
1.6
1.7
1.8
2.0
2.1
2.2
2.3
2.4
2.5
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.5
3.6
3.7
3.8
3.9
4.0
4.2
4.3
4.4
4.5
4.6
4.7
4.8
5.0
5.1
5.2
5.3
5.4
5.5
5.7
5.8
5.9
6.0
6.1
6.2
3.9
0.5
0.6
0.7
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2.0
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
3.0
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4.0
4.1
4.2
4.3
4.4
4.5
4.6
4.7
4.8
4.9
5.0
5.1
5.2
5.3
5.4
237
-------
Table 57. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
0.44
0.52
0.61
0.70
0.78
0.87
0.96
1.05
1.13
1.22
1.31
1.39
1.48
1.57
1.65
1.74
1.83
1.92
2.00
2.09
2.18
2.26
2.35
2.44
2.53
2.61
2.70
2.79
2.87
2.96
3.05
3.14
3.22
3.31
3.40
3.48
3.57
3.66
3.75
3.83
3.92
4.01
4.09
4.18
4.27
4.35
4.44
4o53
4.62
4.70
4.1
0.38
0.45
0.53
Oo61
0.68
0.76
0.83
0.91
0.98
1.06
1.14
1.21
1.29
1.36
1.44
1.51
1.59
1.67
1.74
1.82
1.89
1.97
2.04
2.12
2.19
2.27
2.35
2.42
2.50
2.57
2.65
2.72
2.80
2.88
2.95
3.03
3.10
3.18
3.25
3.33
3.41
3.48
3.56
3.63
3.71
3.78
3.86
3.94
4.01
4.09
4.2
0.33
0.39
0.46
0.53
0.59
0.66
0.72
0.79
0.85
0.92
0.99
1.05
1.12
1.18
1.25
1.32
1.38
1.45
1.51
1.58
1.64
1.71
1.78
1.84
1.91
1.97
2.04
2.10
2.17
2.24
2.30
2.37
2.43
2.50
2.56
2.63
2.70
2.76
2.83
2.89
2.96
3.03
3.09
3.16
3.22
3.29
3.35
3.42
3.49
3.55
4.3
0.29
0.34
0.40
0.46
0.51
0.57
0.63
0.69
0.74
0.80
0.86
0.91
0.97
1.03
1.09
1.14
1.20
1.26
1.31
1.37
1.43
1.49
1.54
1.60
1.66
1.71
1.77
1.83
1.89
1.94
2.00
2.06
2.11
2.17
2.23
2.29
2.34
2.40
2.46
2.51
2.57
2.63
2.69
2.74
2.80
2.86
2.91
2.97
3.03
3.09
4.4
0.25
0.30
0.35
0.40
0.45
0.50
0.55
0.60
0.65
0.70
0.74
0.79
0.84
0.89
0.94
0.99
1.04
1.09
1.14
1.19
1.24
1.29
1.34
1.39
1.44
1.49
1.54
1.59
1.64
1.69
1.74
1.79
1.84
1.89
1.94
1.99
2.04
2.09
2.14
2.19
2.23
2.28
2.33
2.38
2.43
2.48
2.53
2.58
2.63
2.68
4.5
0.22
0.26
0.30
0.35
0.39
0.43
0.47
0.52
0.56
0.60
0.65
0.69
0.73
0.78
0.82
0.86
0.91
0.95
0.99
1.04
1.08
1.12
1.17
1.21
1.25
1.29
1.34
1.38
1.42
1.47
1.51
1.55
1.60
1.64
1.68
1.73
1.77
1.81
1.86
1.90
1.94
1.98
2.03
2.07
2.11
2.16
2.20
2.24
2.29
2.33
4.6
0.19
0.22
0.26
0.30
0.34
0.37
0.41
0.45
0.49
0.52
0.56
0.60
0.64
0.67
0.71
0.75
0.79
0.82
0.86
0.90
0.94
0.97
1.01
1.05
1.09
1.12
1.16
1.20
1.24
1.27
1.31
1.35
1.39
1.42
1.46
1.50
1.54
1.57
1.61
1.65
1.69
1.72
1.76
1.80
1.84
1.87
1.91
1.95
1.99
2.02
4.7
0.16
0.20
0.23
0.26
0.29
0.33
0.36
0.39
0.42
0.46
0.49
0.52
0.55
0.59
0.62
0.65
0.68
0.72
0.75
0.78
0.81
0.85
0.88
0.91
0.94
0.98
1.01
1.04
1.08
1.11
1,14
1..17
1.21
1.24
1.27
1.30
1.34
1.37
1.40
1.43
1.47
1.50
1.53
1.56
1,60
1.63
1.66
1.69
1.73
1.76
4.8
0.14
0.17
0.20
0.23
0.25
0.28
0.31
0.34
0.37
0.40
0.42
0.45
0.48
0.51
0.54
0.57
0.59
0.62
0.65
0.68
0.71
0.74
0.76
0.79
0.82
0.85
0.88
0.91
0.93
0.96
0.99
1.02
1.05
1.08
1.10
1.13
1.16
1.19
1.22
1.25
1.27
1.30
1.33
1.36
1.39
1.42
1.44
1.47
1.50
1.53
4.9
0.12
0.15
0.17
0.20
0.22
0.25
0.27
0.30
0.32
0.34
0.37
0.39
0.42
0.44
0.47
0.49
0.52
0.54
0.57
0.59
0.62
0.64
0.66
0.69
0.71
0.74
0.76
0.79
0.81
0.84
0.86
0.89
0.91
0.93
0.96
0.98
1.01
1.03
1.06
1.08
1.11
1.13
1.16
1.18
1.21
1.23
1.25
1.28
1.30
1.33
238
-------
Table 58. List of Substituted Phenols used by Saarikoski and
Viluksela to develop the Fish 96-h LC50 SAR (pH 7).
96-h LC50log
Chemical (mg/L) Kow
Phenol 43.0 1.46
3-Methylphenol 23.1 1.96
4-Nitrophenol 14.2 1.96
3-Nitrophenol 11.8 2.00
2-Chlorophenol 13.8 2.15
4-Chlorophenol 8.5 2.39
2,6-Dichlorophenol 7.8 2.84
2,3,6-Trimethylphenol 0.39 2.86
2,4-Dichlorophenol 5.5 3.08
4,5-Dichloro-2-methoxyphenol 4.8 3.26
4-Chloro-3,5-methylphenol 3.4 3.51
3.4.5-Trichloro-2,6-dimethoxyphenol 3.4 3.74
3,4,5-Trichloro-2-methoxyphenol 2.1 3.77
2-tert-butyl-4-Methylphenol 2.1 3.79
2,4,5-Trichlorophenol 1.2 3.80
2,4,6-Trichlorophenol 2.3 4.03
3,4,5,6-Tetrachloro-2-hydroxyphenol 2.5 4.29
2,3,4,6-Tetrachlorophenol 1.1 4.45
Pentachlorophenol 0.44 5.15
239
-------
240
-------
SUBSTITUTED PHENOLS
FISH 96-h LC50 at pH 8.0 (Mortality)
ESTIMATED TOXICITY. We developed the fish 96-h LC50 values
presented in Table 59 from the SAR reported by Saarikoski and
Viluksela (1982). To find the estimated toxicity of a compound,
locate the appropriate log Kow value and then read down the
column to the appropriate molecular weight. The SAR developed by
Saarikoski and Viluksela is:
log (1/LC50) - 0.52 log Kow - 0.31
LC50 is in millimoles per liter. N=19; Coefficient of
Determination (R2) = 0.899
APPLICATION:
This SAR may be used to estimated toxicity for:
1. Substituted phenols
OTHER APPLICATIONS:
None at present.
LIMITATIONS:
This SAR was developed on substituted phenols within the
log Kow range of 1.46 to 5.15. For log Kow values greater than
5.0, a test duration of greater than 96 hours may be required for
proper expression of toxicity. Under this circumstance, the
appropriate SARs to use are the Fish 14-d LC50 by Konemann,
(page 23) and the daphnid 16-d LC50 and EC50 of Hermans, et al.
(pages 55 and 65).
If the toxicity value obtained by the use of this SAR
exceeds the water solubility of the compound (measured or
estimated), mortalities of 50% would not be expected in
a saturated solution during an exposure period of 96 hours.
REFERENCE:
Saarikoski J and M Viluksela. 1982. Relation between
physicochemical properties of phenols and their toxicity and
accumulation in fish. Ecotoxicology and Environmental Safety
6:501-512.
241
-------
Table 59. Substituted Phenols, pH 8: Fish 96-h LC50 values (mg/L)
based on a SAR developed by SaarikosJci and Viluksela (1982)
Logarithm of Octanol/Water Partition Coefficient (Kow)
Mol.
Weight 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
50 102 91 80 71 63 56 50 44 39 35
60 123 109 96 86 76 67 60 53 47 42
70 143 127 112 100 89 79 70 62 55 49
80 163 145 129 114 101 90 80 71 63 56
90 184 163 145 128 114 101 90 79 71 63
100 204 181 161 143 126 112 100 88 78 70
110 225 199 177 157 139 123 109 97 86 76
120 245 217 193 171 152 135 119 106 94 83
130 265 235 209 185 164 146 129 115 102 90
140 286 254 225 200 177 157 139 124 110 97
150 306 272 241 214 190 168 149 132 118 104
160 327 290 257 228 202 180 159 141 125 111
170 347 308 273 242 215 191 169 150 133 118
180 368 326 289 257 228 202 179 159 141 125
190 388 344 305 271 240 213 189 168 149 132
200 408 362 321 285 253 224 199 177 157 139
210 429 380 337 299 266 236 209 185 165 146
220 449 398 354 314 278 247 219 194 172 153
230 470 417 370 328 291 258 229 203 180 160
240 490 435 386 342 304 269 239 212 188 167
250 510 453 402 356 316 281 249 221 196 174
260 531 471 418 371 329 292 259 230 204 181
270 551 489 434 385 341 303 269 238 212 188
280 572 507 450 399 354 314 279 247 219 195
290 592 525 466 413 367 325 289 256 227 202
300 613 543 482 428 379 337 299 265 235 209
310 633 562 498 442 392 348 309 274 243 215
320 653 580 514 456 405 359 319 283 251 222
330 674 598 530 470 417 370 328 291 259 229
340 694 616 546 485 430 381 338 300 266 236
350 715 634 562 499 443 393 348 309 274 243
360 735 652 578 513 455 404 358 318 282 250
370 755 670 595 527 468 415 368 327 290 257
380 776 688 611 542 481 426 378 336 298 264
390 796 706 627 556 493 438 388 344 306 271
400 817 725 643 570 506 449 398 353 313 278
410 837 743 659 584 519 460 408 362 321 285
420 858 761 675 599 531 471 418 371 329 292
430 878 779 691 613 544 482 428 380 337 299
440 898 797 707 627 556 494 438 389 345 306
450 919 815 723 642 569 505 448 397 353 313
460 939 833 739 656 582 516 458 406 360 320
470 960 851 755 670 594 527 468 415 368 327
480 980 869 771 684 607 539 478 424 376 334
490 1000 888 787 699 620 550 488 433 384 341
500 1021 906 803 713 632 561 498 442 392 348
510 1041 924 820 727 645 572 508 450 400 354
520 1062 942 836 741 658 583 518 459 407 361
530 1082 960 852 756 670 595 528 468 415 368
540 1103 978 868 770 683 606 538 477 423 375
242
-------
Table 59. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
1.0
31
37
43
49
55
62
68
74
80
86
92
99
105
111
117
123
129
136
142
148
154
160
166
173
179
185
191
197
203
210
216
222
228
234
240
247
253
259
265
271
277
284
290
296
302
308
314
321
327
333
1.1
27
33
38
44
49
55
60
66
71
77
82
88
93
98
104
109
115
120
126
131
137
142
148
153
159
164
170
175
181
186
191
197
202
208
213
219
224
230
235
241
246
252
257
263
268
274
279
284
290
295
1.2
24
29
34
39
44
49
53
58
63
68
73
78
82
87
92
97
102
107
112
116
121
126
131
136
141
146
150
155
160
165
170
175
180
184
189
194
199
204
209
214
218
223
228
233
238
243
247
252
257
262
1.3
22
26
30
34
39
43
47
52
56
60
65
69
73
77
82
86
90
95
99
103
108
112
116
121
125
129
133
138
142
146
151
155
159
164
168
172
177
181
185
189
194
198
202
207
211
215
220
224
228
232
1.4
19
23
27
31
34
38
42
46
50
53
57
61
65
69
73
76
80
84
88
92
95
99
103
107
111
115
118
122
126
130
134
137
141
145
149
153
157
160
164
168
172
176
180
183
187
191
195
199
202
206
1.5
17
20
24
27
30
34
37
41
44
47
51
54
58
61
64
68
71
75
78
81
85
88
91
95
98
102
105
108
112
115
119
122
125
129
132
136
139
142
146
149
152
156
159
163
166
169
173
176
180
183
1.6
15
18
21
24
27
30
33
36
39
42
45
48
51
54
57
60
63
66
69
72
75
78
81
84
87
90
93
96
99
102
105
108
111
114
117
120
123
126
129
132
135
138
141
144
147
150
153
156
159
162
1.7
13
16
19
21
24
27
29
32
35
37
40
43
45
48
51
53
56
59
61
64
67
69
72
75
77
80
83
85
88
91
93
96
99
101
104
107
109
112
115
117
120
123
125
128
131
133
136
139
141
144
1.8
12
14
17
19
21
24
26
28
31
33
35
38
40
43
45
47
50
52
54
57
59
62
64
66
69
71
73
76
78
80
83
85
88
90
92
95
97
99
102
104
106
109
111
114
116
118
121
123
125
128
1.9
10
13
15
17
19
21
23
25
27
29
31
34
36
38
40
42
44
46
48
50
52
55
57
59
61
63
65
67
69
71
73
76
78
80
82
84
86
88
90
92
94
97
99
101
103
105
107
109
111
113
243
-------
Table 59. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
2.0
9.3
11.2
13.0
14.9
16.8
18.6
20.5
22.3
24.2
26.1
27.9
29.8
31.7
33.5
35.4
37.2
39.1
41.0
42.8
44.7
46.6
48.4
50.3
52.1
54.0
55.9
57.7
59.6
61.4
63.3
65.2
67.0
68 . 9
70.8
72.6
74.5
76.3
78.2
80.1
81.9
83.8
85.7
87.5
89.4
91.2
93.1
95.0
96.8
98.7
100.6
2.1
8.3
9.9
11.6
13.2
14.9
16.5
18.2
19.8
21.5
23.1
24.8
26.4
28.1
29.7
31.4
33.0
34.7
36.3
38.0
39.6
41.3
43.0
44.6
46.3
47.9
49.6
51.2
52.9
54.5
56.2
57.8
59.5
61.1
62.8
64.4
66.1
67.7
69.4
71.0
72.7
74.3
76.0
77.6
79.3
80.9
82.6
84.3
85.9
87.6
89.2
2.2
7.3
8.8
10.3
11.7
13.2
14.7
16.1
17.6
19.1
20.5
22.0
23.4
24.9
26.4
27.8
29.3
30.8
32.2
33.7
35.2
36.6
38.1
39.6
41.0
42.5
44.0
45.4
46.9
48.4
49.8
51.3
52.8
54.2
55.7
57.2
58.6
60.1
61.6
63.0
64.5
65.9
67.4
68.9
70.3
71.8
73.3
74.7
76.2
77.7
79.1
2.3
6.5
7.8
9.1
10.4
11.7
13.0
14.3
15.6
16.9
18.2
19.5
20.8
22.1
23.4
24.7
26.0
27.3
28.6
29.9
31.2
32.5
33.8
35.1
36.4
37.7
39.0
40.3
41.6
42.9
44.2
45.5
46.8
48.1
49.4
50.7
52.0
53.3
54.6
55.9
57.2
58.5
59.8
61.1
62.4
63.7
65.0
66.3
67.6
68.9
70.2
2.4
5.8
6.9
8.1
9.2
10.4
11.5
12.7
13.8
15.0
16.1
17.3
18.5
19.6
20.8
21.9
23.1
24.2
25.4
26.5
27.7
28.8
30.0
31.1
32.3
33.5
34.6
35.8
36.9
38.1
39.2
40.4
41.5
42.7
43.8
45.0
46.1
47.3
48.4
49.6
50.8
51.9
53.1
54.2
55.4
56.5
57.7
58.8
60.0
61.1
62.3
2.5
5.1
6.1
7.2
8.2
9.2
10.2
11.3
12.3
13.3
14.3
15.3
16.4
17.4
18.4
19.4
20.5
21.5
22.5
23.5
24.6
25.6
26.6
27.6
28.7
29.7
30.7
31.7
32.7
33.8
34.8
35.8
36.8
37.9
38.9
39.9
40.9
42.0
43.0
44.0
45.0
46.0
47.1
48.1
49.1
50.1
51.2
52.2
53.2
54.2
55.3
2.6
4.5
5.4
6.4
7.3
8.2
9.1
10.0
10.9
11.8
12.7
13.6
14.5
15.4
16.3
17.2
18.2
19.1
20.0
20.9
21.8
22.7
23.6
24.5
25.4
26.3
27.2
28.1
29.1
30.0
30.9
31.8
32.7
33.6
34.5
35.4
36.3
37.2
38.1
39.0
39.9
40.9
41.8
42.7
43.6
44.5
45.4
46.3
47.2
48.1
49.0
2.7
4.0
4.8
5.6
6.4
7.2
8.1
8.9
9.7
10.5
11.3
12.1
12.9
13.7
14.5
15.3
16.1
16.9
17.7
18.5
19.3
20.1
20.9
21.7
22.6
23.4
24.2
25.0
25.8
26.6
27.4
28.2
29.0
29.8
30.6
31.4
32.2
33.0
33.8
34.6
35.4
36.2
37.0
37.9
38.7
39.5
40.3
41.1
41.9
42.7
43.5
2.8
3.6
4.3
5.0
5.7
6.4
7.1
7.9
8.6
9.3
10.0
10.7
11.4
12.1
12.9
13.6
14.3
15.0
15.7
16.4
17.1
17.9
18.6
19.3
20.0
20.7
21.4
22.1
22.9
23.6
24.3
25.0
25.7
26.4
27.2
27.9
28.6
29.3
30.0
30.7
31.4
32.2
32.9
33.6
34.3
35.0
35.7
36.4
37.2
37.9
38.6
2.9
3.2
3.8
4.4
5.1
5.7
6.3
7.0
7.6
8.2
8.9
9.5
10.1
10.8
11.4
12.0
12.7
13.3
13.9
14.6
15.2
15.8
16.5
17.1
17.7
18.4
19.0
19.6
20.3
20.9
21.6
22.2
22.8
23.5
24.1
24.7
25.4
26.0
26.6
27.3
27.9
28.5
29.2
29.8
30.4
31.1
31.7
32.3
33.0
33.6
34.2
244
-------
Table 59. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
2.8
3.4
3.9
4.5
5.1
5.6
6.2
6.7
7.3
7.9
8.4
9.0
9.6
10.1
10.7
11.2
11.8
12.4
12.9
13.5
14.1
14.6
15.2
15.7
16.3
16.9
17.4
18.0
18.6
19.1
19.7
20.2
20.8
21.4
21.9
22.5
23.1
23.6
24.2
24.7
25.3
25.9
26.4
27.0
27.6
28.1
28.7
29.2
29.8
30.4
3.1
2.5
3.0
3.5
4.0
4.5
5.0
5.5
6.0
6.5
7.0
7.5
8.0
8.5
9.0
9.5
10.0
10.5
11.0
11.5
12.0
12.5
13.0
13.5 .
14.0
14.5
15.0
15.5
16.0
16.5
17.0
17.5
18.0
18.5
19.0
19.5
20.0
20.5
21.0
21.5
22.0
22.4
22.9
23.4
23.9
24.4
24.9
25.4
25.9
26.4
26.9
3.2
2.2
2.7
3.1
3.5
4.0
4.4
4.9
5.3
5.8
6.2
6.6
7.1
7.5
8.0
8.4
8.9
9.3
9.7
10.2
10.6
11.1
11.5
11.9
12.4
12.8
13.3
13.7
14.2
14.6
15.0
15.5
15.9
16.4
16.8
17.3
17.7
18.1
18.6
19.0
19.5
19.9
20.4
20.8
21.2
21.7
22.1
22.6
23.0
23.5
23.9
3.3
2.0
2.4
2.7
3.1
3.5
3.9
4.3
4.7
5.1
5.5
5.9
6.3
6.7
7.1
7.5
7.9
8.2
8.6
9.0
9.4
9.8
10.2
10.6
11.0
11.4
11.8
12.2
12.6
13.0
13.3
13.7
14.1
14.5
14.9
15.3
15.7
16.1
16.5
16.9
17.3
17.7
18.1
18.5
18.8
19.2
19.6
20.0
20.4
20.8
21.2
3.4
1.7
2.1
2.4
2.8
3.1
3.5
3.8
4.2
4.5
4.9
5.2
5.6
5.9
6.3
6.6
7.0
7.3
7.7
8.0
8.4
8.7
9.1
9.4
9.8
10.1
10.5
10.8
11.1
11.5
11.8
12.2
12.5
12.9
13.2
13.6
13.9
14.3
14.6
15.0
15.3
15.7
16.0
16.4
16.7
17.1
17.4
17.8
18.1
18.5
18.8
3.5
1.5
1.9
2.2
2.5
2.8
3.1
3.4
3.7
4.0
4.3
4.6
4.9
5.3
5.6
5.9
6.2
6.5
6.8
7.1
7.4
7.7
8.0
8.3
8.7
9.0
9.3
9.6
9.9
10.2
10.5
10.8
11.1
11.4
11.7
12.1
12.4
12.7
13.0
13.3
13.6
13.9
14.2
14.5
14.8
15.1
15.5
15.8
16.1
16.4
16.7
3.6
1.4
1.6
1.9
2.2
2.5
2.7
3.0
3.3
3.6
3.8
4.1
4.4
4.7
4.9
5.2
5.5
5.8
6.0
6.3
6.6
6.9
7.1
7.4
7.7
8.0
8.2
8.5
8.8
9.0
9.3
9.6
9.9
10.1
10.4
10.7
11.0
11.2
11.5
11.8
12.1
12.3
12.6
12.9
13.2
13.4
13.7
14.0
14.3
14.5
14.8
3.7
1.2
1.5
1.7
1.9
2.2
2.4
2.7
2.9
3.2
3.4
3.6
3.9
4.1
4.4
4.6
4.9
5.1
5.4
5.6
5.8
6.1
6.3
6.6
6.8
7.1
7.3
7.5
7.8
8.0
8.3
8.5
8.8
9.0
9.2
9.5
9.7
10.0
10.2
10.5
10.7
10.9
11.2
11.4
11.7
11.9
12.2
12.4
12.6
12.9
13.1
3.8
1.1
1.3
1.5
1.7
1.9
2.2
2.4
2.6
2.8
3.0
3.2
3.5
3.7
3.9
4.1
4.3
4.5
4.7
5.0
5.2
5.4
5.6
5.8
6.0
6.3
6.5
6.7
6.9
7.1
7.3
7.6
7.8
8.0
8.2
8.4
8.6
8.8
9.1
9.3
9.5
9.7
9.9
10.1
10.4
10.6
10.8
11.0
11.2
11.4
11.7
3.9
1.0
1.1
1.3
1.5
1.7
1.9
2.1
2.3
2.5
2.7
2.9
3.1
3.3
3.4
3.6
3.8
4.0
4.2
4.4
4.6
4.8
5.0
5.2
5.4
5.6
5.7
5.9
6.1
6.3
6.5
6.7
6.9
7.1
7.3
7.5
7.7
7.8
8.0
8.2
8.4
8.6
8.8
9.0
9.2
9.4
9.6
9.8
10.0
10.1
10.3
245
-------
Table 59. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
Logarithm of Octanol/Water Partition Coefficient (Kow)
4.0
0.85
1.02
Iol9
1.36
1.53
1.70
1.87
2.04
2.21
2.38
2.55
2.72
2.89
3.06
3.23
3o40
3.57
3.74
3.91
4.08
4.25
4.42
4.59
4.76
4.92
5.09
5.26
5.43
5.60
5.77
5.94
6 = 11
6.28
6.45
6.62
6.79
6.96
7.13
7.30
7.47
7.64
7.81
7.98
8.15
8.32
8.49
8.66
8.83
9.00
9.17
4.1
0.75
0.90
1.05
1.21
1.36
1.51
1.66
1.81
1.96
2.11
2.26
2.41
2.56
2.71
2.86
3.01
3.16
3.31
3.47
3.62
3.77
3.92
4.07
4.22
4.37
4.52
4.67
4.82
4.97
5.12
5.27
5.42
5.57
5.73
5.88
6.03
6.18
6.33
6.48
6.63
6.78
6.93
7.08
7.23
7.38
7.53
7.68
7.83
7.99
8.14
4.2
0.67
0.80
0.94
1.07
1.20
1.34
1«47
1.60
1.74
1.87
2.00
2.14
2.27
2.41
2.54
2.67
2.81
2.94
3.07
3.21
3.34
3.48
3.61
3.74
3.88
4.01
4.14
4.28
4.41
4.54
4.68
4.81
4.95
5.08
5.21
5.35
5.48
5.61
5.75
5.88
6.01
6.15
6.28
6.42
6.55
6.68
6.82
6.95
7.08
7.22
4.3
0.59
0.71
0.83
0.95
1.07
1.19
1.30
1.42
1.54
1.66
1.78
1.90
2.02
2.13
2.25
2.37
2.49
2.61
2.73
2.85
2.96
3.08
3.20
3.32
3.44
3.56
3.68
3.79
3.91
4.03
4.15
4.27
4.39
4.51
4.62
4.74
4.86
4.98
5.10
5.22
5.34
5.45
5.57
5.69
5.81
5.93
6.05
6.17
6.28
6.40
4.4
0.53
0.63
0.74
0.84
0.95
1.05
1.16
1.26
1.37
1.47
1.58
1.68
1.79
1.89
2.00
2.10
2.21
2.31
2.42
2.52
2.63
2.74
2.84
2.95
3.05
3.16
3.26
3.37
3.47
3.58
3.68
3.79
3.89.
4.00
4.10
4.21
4.31
4.42
4.52
4.63
4.73
4.84
4.94
5.05
5.15
5.26
5.37
5.47
5.58
5.68
4.5
0.47
0.56
0.65
0.75
0.84
0.93
1.03
1.12
1.21
1.31
1.40
1.49
1.59
1.68
1.77
1.87
1.96
2.05
2.15
2.24
2.33
2.43
2.52
2.61
2.71
2.80
2.89
2.99
3.08
3.17
3.27
3.36
3.45
3.55
3.64
3.73
3.83
3.92
4.01
4.11
4.20
4.29
4.39
4.48
4.57
4.67
4.76
4.85
4.95
5.04
4.6
0.41
0.50
0.58
0.66
0.75
0.83
0.91
0.99
1.08
1.16
1.24
1.32
1.41
1.49
1.57
1.66
1.74
1.82
1.90
1.99
2.07
2.15
2.24
2.32
2.40
2.48
2.57
2.65
2.73
2.82
2.90
2.98
3.06
3.15
3.23
3.31
3.39
3.48
3.56
3.64
3.73
3.81
3.89
3.97
4.06
4.14
4.22
4.31
4.39
4.47
4.7
0.37
0.44
0.51
0.59
0.66
0.73
0.81
0.88
0.95
1.03
1.10
1.18
1.25
1.32
1.40
1.47
1.54
1.62
1.69
1.76
1.84
1.91
1.98
2.06
2.13
2.20
2.28
2.35
2.42
2.50
2.57
2.64
2.72
2.79
2.86
2.94
3.01
3.08
3.16
3.23
3.31
3.38
3.45
3.53
3.60
3.67
3.75
3.82
3.89
3.97
4.8
0.33
0.39
0.46
0.52
0.59
0.65
0.72
0.78
0.85
0.91
0.98
1.04
1.11
1.17
1.24
1.30
1.37
1.43
1.50
1.56
1.63
1.69
1.76
1.82
1.89
1.95
2.02
2.09
2.15
2.22
2.28
2.35
2.41
2.48
2.54
2.61
2.67
2.74
2.80
2.87
2.93
3.00
3.06
3.13
3.19
3.26
3.32
3.39
3.45
3.52
4.9
0.29
0.35
0.40
0.46
0.52
0.58
0.64
0.69
0.75
0.81
0.87
0.92
0.98
1.04
1.10
1.16
1.21
1.27
1.33
1.39
1.45
1.50
1.56
1.62
1.68
1.73
1.79
1.85
1.91
1.97
2.02
2.08
2.14
2.20
2.25
2.31
2.37
2.43
2.49
2.54
2.60
2.66
2.72
2.77
2.83
2.89
2.95
3.01
3.06
3.12
246
-------
Table 60. List of Substituted Phenols used by SaariJcoski and
Viluksela to develop the Fish 96-h LC50 SAR (pH 8)
Chemical96-h LC50log
(mg/L) Kow
Phenol 4376 1746
3-Methylphenol 23.1 1.96
4-Nitrophenol 39.2 1.96
3-Nitrophenol 16.7 2.00
4-Chlorophenol 9.1 2.39
2,6-Dichlorophenol 17.9 2.84
2,3,6-Trimethylphenol 0.39 2.86
2,4-Dichlorophenol 7.6 3.08
4-Chloro-3,5-methylphenol 3.4 3.51
3.4.5-Trichloro-2,6-dimethoxyphenol 6.6 3.74
2-tert-butyl-4-Methylphenol 2.1 3.79
2,4,5-Trichlorophenol 3.0 3.80
2,4,6-Trichlorophenol 7.9 4.03
2,3,4,6-Tetrachlorophenol 3.7 4.45
Pentachlorophenol 0.90 5.15
247
-------
248
-------
POLYCATIONIC POLYMERS
FISH 96-h LC50
ESTIMATED TOXICITY: We developed the fish 96-h LC50 values
presented in Tables 61 and 62 from the SARs reported by
Nabholz (1988). The first SAR uses percent amine nitrogen,
Table 61, to estimate toxicity while the second SAR uses the
number of positive charges per 1000 units of molecular weight,
Table 62. The SARs developed by Nabholz are:
A. log LC50 = 1.3076 - 0.534 x (percent amine nitrogen)
where the LC50 is in mg/L; N=12; and the Coefficient of
Determination (R2) is 0.73.
If the percent amine nitrogen is >= 3.5, then the fish
96-h LC50 is 0.27 mg/L; N=20; and the standard deviation
is plus or minus 0.18 logarithmic units.
B. log LC50 » 1.3116 - 0.7606 x (Number of positive charges
per 1000 units of molecular weight).
where the LC50 is in mg/L; N=12; and the Coefficient of.
Determination (R2) is 0.73.
If the number of positive charges per 1000 units of
molecular weight is >= 2.5, then the fish 96-h LC50
is 0.27 mg/L.
APPLICATION:
Polycationic polymers which are highly water soluble or
dispersible, molecular weight >1000, and containing nitrogen
which can be protonated and/or quaternarized.
OTHER APPLICATIONS:
Polysulfoniums and polyphosphoniums which are dispersible and
have molecular weights >1000.
LIMITATIONS:
1. Polycationic polymers containing silicon; these silicon
based polymers may have limited water solubility or dispersibil-
ty.
2. Polycationic polymers containing anionic groups; for
example, a polycationic polymer containing 4.7 percent amine
nitrogen (or 3.4 cationic charges per 1000 molecular weight) and
anionic groups with a cationic:anionic molar ratio of 1:1.1, will
be about 24 times less toxic, i.e., fish 96-h LC50 of 6.6 mg/L.
249
-------
REFERENCE:
Nabholz JV. 1988. A structure activity relationship for
polycationic polymers. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency 20460-0001.
250
-------
Table 61. Polycationic Polymers: Relationship Between Percent
Amine Nitrogen and Acute Toxicity to Fish (96-h LC50 in
mg/L) .
Percent
Amine 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
Nitrogen
0
1
2
3
-
5
1
0
.9
.7
.51
18
5.3
1.5
0.45
15.9
4.6
1.4
0.40
14.0
4.1
1.2
0.35
12.4
3.6
1.1
0.31
11.0
3.2
0.94
0.27
9.7
2.8
0.83
0.27
8.6
2.5
0.73
0.27
7.6
2.2
0.65
0.27
6.7
2.0
0.57
0.27
* If percent amine nitrogen*>3.5; then fish 96-h LC50=0.27 mg/L.
Table 62. Polycationic Polymers: Relationship Between Number of
Cationic Charges per 1000 Units of Molecular Weight and
Acute Toxicity to Fish (96-h LC50 in mg/L).
Number
Cationic
Charges
0
1
2
0
3
0
.0
.6
.62
0.1
17.2
3.0
0.52
0.2
14.4
2.5
0.43
0.3
12.1
2.1
0.36
0.4
10.2
1.8
0.31
0.5
8.5
1.5
0.27
0.6
7.2
1.2
0.27
0.7
6.0
1.0
0.27
0.8
5.0
0.88
0.27
0.9
4.2
0.74
0.27
* If number of cationic charges per 1000 units of molecular
weight is >=2.5; then fish 96-h LC50=0.27 mg/L.
251
-------
Table 63. List of Compounds used to develop the SAR for the Acute
Toxicity of Polycationic Polymers to Fish.
Average
Percent Number of Positive Molecular
Amine Charges per 1000 Weight
Nitrogen units of MW (thousands)
0.7
0.7
0.7
0.7
2
2
2
2
2.1
3
3.4
3.4
6
6
6
8
8
8
9.2
11
12
15
15
17
17.2
20
20
20
20
20
20
0.5
0.5
0.5
0.5
1.4
1.4
1.4
1.4
1.5
2.1
2.4
2.4
4.3
4.3
4.3
5.7
5.7
5.7
6.6
7.9
8.6
10.7
10.7
12.1
12.3
14.3
14.3
14.3
14.3
14.3
14.3
1.8
1.8
1.8
100
2500
2500
1100
1100
19000
100
*
*
>5
>5
>5
5
5
5
*
1.8
*
*
*
*
50
*
*
*
*
*
*
96-h LC50
(mg/L)
9.2
8.5
3.9
53
0.97
2.3
0.64
1.2
0.84
0.9
0.6
0.3
0.15
0.16
0.29
0.13
0.22
0.22
0.5
0.22
1.9
0.26
0.24
0.45
0.45
0.32
0.32
0.32
0.32
0.23
0.20
* Unavailble at present.
252
-------
POLYCATIONIC POLYMERS
DAPHNID 48-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the daphnid 48-h LC50 values
presented in Tables 64 and 65 from the SARs developed by Nabholz
(1988). The first SAR uses percent amine nitrogen, Table 64, to
estimate toxicity while the second SAR uses the number of
positive charges per 1000 units of molecular weight, Table 65.
Toxicity increases rapidly from 0.1 to 2.3 percent amine
nitrogen; thereafter, toxicity increases slowly with increasing
charge density.
APPLICATION:
Polycationic polymers which are highly water soluble or
dispersible, molecular weight >1000, and containing nitrogen
which can be protonated and/or quaternarized.
OTHER APPLICATIONS:
Polysulfoniums and polyphosphoniums which are dispersible and
have molecular weights >1000.
LIMITATIONS:
1. Polycationic polymers containing silicon; these silicon
based polymers may have limited water solubility or
dispersibility.
2. Polycationic polymers containing anionic groups; for
example, a polycationic polymer containing 4.7 percent amine
nitrogen (or 3.4 cationic charges per 1000 molecular weight) and
anionic groups with a cationic:anionic molar ratio of 1:1.1,
will be about 31 times less toxic, i.e., daphnid 48-h LC50 is
19.8 mg/L.
REFERENCE:
Nabholz JV. 1988. A structure activity relationship for
polycationic polymers. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency 20460-0001.
253
-------
Table 64. Polycationic Polymers: Relationship Between Percent
Amine Nitrogen and Acute Toxicity to Daphnids (48-h LC50
in mg/L).
Percent
Amine
Nitrogen
0
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
0.0
___
92
1.7
0.47
0.44
0.42
0.39
0.37
0.35
0.33
0.31
0.30
0.28
0.26
0.25
0.24
0.22
0.21
0.20
0.19
0.18
0.1
*
62
1.1
0.46
0.44
0.42
0.39
0.37
0.35
0.33
0.31
0.30
0.28
0.26
0.25
0.24
0.22
0.21
cr.20
0.19
0.18
0.2
*
41
0.76
0.46
0.44
0.42
0.39
0.37
0.35
0.33
0.31
0.30
0.28
0.26
0.25
0.24
0.22
0-.21
0.20
0.19
0.18
0.3
*
28
0.51
0.46
0.44
0.42
0.39
0.37
0.35
0.33
0.31
0.30
0.28
0.26
0.25
0.24
0.22
0.21
0.20
0.19
0.18
0.4
*
19
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
48
45
44
42
39
37
35
33
31
30
28
26
25
24
22
21
20
19
18
0.5
680
13
0.48
0.45
0.43
0.40
0.38
0.36
0.34
0.32
0.30
0.29
0.27
0.26
0.24
0.23
0.22
0.21
0.19
0.18
0.17
0.6
450
8.4
0.47
0.45
0.43
0.40
0.38
0.36
0.34
0.32
0.30
0.29
0.27
0.26
0.24
0.23
0.22
0.21
0.19
0.18
0.17
0.7
310
5.6
0.47
0.45
0.43
0.40
0.38
0.36
0.34
0.32
0.30
0.29
0.27
0.26
0.24
0.23
0.22
0.21
0.19
0.18
0.17
0.8
210
3.8
0.47
0.44
0.43
0.40
0.38
0.36
0.34
0.32
0.30
0.29
0.27
0.26
0.24
0.23
0.22
0.21
0.19
0.18
0.17
0.9
140
2.5
0.47
0.44
0.43
0.40
0.38
0.36
0.34
0.32
0.30
0.29
0.27
0.26
0.24
0.23
0.22
0.21
0.19
0.18
0.17
* Estimated values are >1000 mg/L.
Table 65. POLYCATIONIC POLYMERS; RELATIONSHIP BETWEEN NUMBER OF
CATIONIC CHARGES PER 1000 UNITS MOLECULAR WEIGHT AND ACUTE
TOXICITY TO DAPHNIDS (48-h LC50, mg/L).
Number
Cationic
Charges
0
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
0.0
-
17
0.47
0.43
0.40
0.37
0.34
0.32
0.29
0.27
0.25
0.23
0.21
0.20
0.18
0.17
0.1
*
9.6
0.47
0.43
0.40
0.37
0.34
0.32
0.29
0.27
0.25
0.23
0.21
0.20
0.18
0.17
0.2
*
5.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
4
47
43
40
37
34
32
29
27
25
23
21
20
18
17
0.3
970
3.0
0.47
0.43
0.40
0.37
0.34
0.32
0.29
0.27
0.25
0.23
0.21
0.20
0.18
0.17
0.4
540
1.7
0.47
0.43
0.40
0.37
0.34
0.32
0.29
0.27
0.25
0.23
0.21
0.20
0.18
0.17
0.5
300
0.95
0.45
0.42
0.39
0.36
0.33
Oo30
0.28
0.26
0.24
0.22
0.21
0.19
0.18
0.16
0.6
170
0.54
0.45
0.42
0.39
0.36
0.33
0.30
0.28
0.26
0.24
0.22
0.21
0.19
0.18
0.16
0.7
96
0.48
0.45
0.42
0.39
0.36
0.33
0.30
0.28
0.26
0.24
0.22
0.21
0.19
0.18
0.16
0.8
54
0.48
0.45
0.42
0.39
0.36
0.33
0.30
0.28
0.26
0.24
0.22
0.21
0.19
0.18
0.16
0.9
30
0.47
0.45
0.42
0.39
0.36
0.33
0.30
0.28
0.26
0.24
0.22
0.21
0.19
0.18
0.16
* Estimated values are >1000 mg/L.
254
-------
Table 66. List of Compounds used to develop the SAR for the Acute
Toxicity of Polycationic Polymers to Daphnids.
Percent
Amine
Nitrogen
0.7
0«7
2
8
11
12
15
20
Number of Positive
Charges per 1000
units of MW
0.5
0.5
1.4
5.7
7.9
8.6
10.7
14.3
Average
Molecular
Weight
(thousands)
*
*
*
5
1.8
1.2
*
*
96-h LC50
(mg/L)
300
310
1.7
0.34
0.58
1.2
0.26
0.17
* Unavailble at present.
255
-------
256
-------
POLYCATIONIC POLYMERS
GREEN ALGAE 96-h EC50 (Growth)
ESTIMATED TOXICITY: Nabholz (1988) developed this SAR for green
algae based upon the fact that green algae are about 6 times more
sensitive to polycationic polymers than fish. Therefore, the
algal 96-h EC50 can be estimated by dividing the equivalent fish
96-h LC50 estimate from Table 61 or 62 by 6. Likewise, the algal
96-h NEC for growth can be estimated by dividing the algal 96-h
EC50 by 2.5.
APPLICATION:
Polycationic polymers which are highly water soluble or
dispersible, molecular weight >1000, and containing nitrogen
which can be protonated and/or quaternarized.
OTHER APPLICATIONS:
Polysulfoniums and polyphosphoniums which are dispersible and
have molecular weights >1000.
LIMITATIONS:
1. Polycationic polymers containing silicon; these silicon
based polymers may have limited water solubility or
dispersibility.
2. Polycationic polymers containing anionic groups; for
example, a polycationic polymer containing 4.7 percent amine
nitrogen (or 3.4 cationic charges per 1000 molecular weight) and
anionic groups with a cationic:anionic molar ratio of 1:1.1,
will be about 30 times less toxic, i.e., algal 96-h EC50 is 1.35
mg/L.
REFERENCE:
Nabholz JV. 1988. A structure activity relationship for
polycationic polymers. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency 20460-0001.
257
-------
Table 67. List of Compounds used to develop the SAR for the Acute
Toxicity of Polycationic Polymers to the growth of Green
Algae.
Percent
Amine
Nitrogen
0.7
8
11
Number of Positive
Charges per 1000
units of M.W.
0.5
5.7
7.9
Average
Molecular
Weight
(thousands)
*
5
1.8
96-h LC50
(ng/L)
300
0.16
0.07
96-h NEC
(mg/L)
0.88
*
0.034
Unavailble at present.
NEC - No Effect Concentration (Same as GMATC)
258
-------
ETHOMEEN SURFACTANTS
Aquatic Organisms (Mortality)
ESTIMATED TOXICITY: We developed the toxicity values shown in
Table 68 for the fish 96-h LC50, the daphnid 48-h LC50 and the
algal 96-h EC50. These values were derived from a SAR developed
by Nabholz (1986 based on an environmental hazard assessment). To
find the estimated toxicity of an Ethomeen surfactant, locate the
appropriate number of carbons in the alkyl chain and read across
to the number of ethoxylates.
APPLICATION:
This SAR may be used to estimate toxicity for nonionic
surfactants of the ethomeen type (i.e., ethoxylated beta-amine
surfactants).
OTHER APPLICATIONS:
Can be used to estimate toxicity of ethomeen surfactants with
a carboxylic acid terminus.
LIMITATIONS:
Table 68 defines the limits of use for this SAR.
REFERENCE:
Nabholz JV. 1986. The structure activity relationships between
nonionic surfactants. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency 20460-0001.
259
-------
Table 68. Ethomeen Surfactants. Estimated Fish 96-h LC50, Daphnid
48-H LC50 and Algal 96-H EC50 Values (mg/L).
Number of Ethoxylates
#c
8
9
10
11
12
13
14
15
16
17
18
5
44
24
13
7.3
4
2.2
1.2
0.7
0.4
0.2
0.1
10
170
89
46
23
12
6.2
3.2
1.6
0.8
0.4
0.2
15
740
350
170
80
38
18
8.
4.
2
0.
0.
20
>1000
>1000
610
270
120
53
6 24
1 11
5
9 2
4 0.
25
>1000
>1000
>1000
860
360
150
63
26
11
5
9 2
30
>1000
>1000
>1000
>1000
>1000
430
170
66
26
10
4
35
>1000
>1000
>1000
>1000
>1000
>1000
440
160
60
22
8
40
>1000
>1000
>1000
>1000
>1000
>1000
>1000
400
140
47
16
45
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
330
110
34
50
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
> 780
230
69
55
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
500
140
260
-------
Table 69. List of Compounds used to develop the SAR on the
Toxicity of Ethomeen Surfactants to Aquatic
Organisms.
Number Number
of of Time LC50
Carbons Ethoxylates Species (hours) (mg/L)
11
12.9
15
15
17 . 8
15 Culex mosquito
young larvae
4th instar
pupae
15 Valviferous isopod
isopod
polychaete
2 Culex mosquito
young larvae
4th instar
pupae
Anopheles mosquito
4th instar
pupae
Aedes mosquito
(yellow fever)
4th instar
pupae
Aedes mosquito
(flood water)
4th instar
field larvae (1)
field larvae (2)
pupae
5 Culex mosquito
young larvae
4th instar
pupae
15 Algae
D. pulex
D. pulex
D. pulex
D. pulex
D. macrna
D. magna
D. magna
D. magna
Guppy
24
24
96
96
48
96
24
24
24
24
24
24
24
24
24
24
24
24
48
24
24
24
24
120
24
48
24
48
24
48
24
48
96
>50
>50
>50
ca. 800
>800
13.9
8.2
4
4
3.5
4
40
0.4
0.7
12
6
6
0.9
1.9
0.9
0.6
6
7
7
1.8
5.3
4.2
4.2
3.7
15.5
11.4
5.3
4.3
2.4
261
-------
Table 69. Continued.
Number Number
of of Time LC50
Carbons Ethoxylates Species (hours) (mg/L)
17.8
18
18
18
18
15 Zebra fish
Zebra fish
Zebra fish
Zebra fish
Zebra fish
Harlequin fish
Harlequin fish
Harlequin fish
Harlequin fish
Mud crab (Larvae)
5 Salmon
Salmon
Salmon
10 Salmon
Salmon
15 Salmon
Salmon
Salmon
50 Salmon
24
48
72
96
96
24
48
24
48
19 days
24
48
9f
48
96
24
48
96
96
2.9
2.4
2.3
2.3
2.9
1.2
0.68
0.66
0.35
0.13
0.14
0.11
0.09
0.22
0.20
0.74
0.66
0.64
64
262
-------
LINEAR ALKYL BENZENE SULFONATES (LAS)
FISH 96-h LC50 AND DAPHNID 48-h LC50
AND
FISH 28-d AND DAPHNID 21-d NEC's
ESTIMATED ACUTE TOXICITY: We developed the acute toxicity values
for fish and daphnids shown in Table 70 from the SAR developed by
Nabholz (1985). To find the estimated toxicity of a compound,
locate the average length of the carbon chain to the nearest
tenth and read the toxicity value. The SAR developed by Nabholz
is:
log LC50 = (ave. no. of carbons - 16)2 - 10.643] /12.9346
log LC50 is in milligrams per Liter; N=14; Coefficient of
Determination (R2) = 0.624
ESTIMATED CHRONIC TOXICITY: The fish 28-d and daphnid 21-d NEC's
(no effect concentrations, GMATCs, or chronic values) can be
estimated by dividing the estimated acute values by 6.5.
APPLICATION: , .
This SAR may be used to estimate toxicity of:
1. Linear alkyl benzene sulfonates
OTHER APPLICATIONS:
1. Alkyl benzene sulfonates
2. Alkyl sulfonates
3. Amphoteric surfactants with
a sulfonate, phosphanate, or
carboxylate terminus.
4. Anionic surfactants terminated
with phosphates.
5. Anionic surfactants
LIMITATIONS:
This SAR is limited to LAS's with carbon chain lengths
between 10 and 18 carbons. If a mixture of LAS's which vary only
in carbon chain length are to be estimated, then the weighted
average of carbons in the alkyl chains (excluding the aromatic
benzene ring) have to be determined.
263
-------
REFERENCE:
Nabohlz JV. 1985 (August) . Standard Environmental Hazard
Assessment of PMNs 85-1156/1163. Intra-agency memorandum to
0. Gutenson, Chemical Review and Evaluation Branch, Health and
Environmental Review Division (TS-796), Office of Toxic
Substances, U.S. Environmental Protection Agency,
Washington, DC 20460-0001.
264
-------
Table 70. Estimated 96-h Fish and 48-h Daphnid LC50 (mg/L) for
Linear Alkyl Benzene Sulfonates (LAS). The Fish and
Daphnid Chronic Values (28-d NEC OR 21-d NEC Values)
are 6.5X Lower than the Fish and Daphnid Acute Values.
Based on an SAR Developed by Nabholz (1985).
Average Length of Carbon Chain
I o.o 671 572 675 674 67s 67s 67? 6780.9
I
10 91.29 73.86 59.97 48.87 39.96 32.80 27.01 22.33 18.52 15.42
11 12.88 10.80 9.09 7.67 6.50 5.53 4.72 4.04 3.47 3.00
12 2.60 2.25 1.97 1.72 1.51 1.33 1.18 1.04 0.93 0.83
13 0.75 0.67 0.61 0.55 0.50 0.46 0.42 0.39 0.36 0.33
14 0.31 0.29 0.27 0.25 0.24 0.22 0.21 0.20 0.19 0.19
15 0.18 0.17 0.17 0.16 0.16 0.16 0.15 0.15 0.15 0.15
16 0.15 0.15 0.15 0.15 0.15 0.16 0.16 0.16 0.17 0.17
17 0.18 0.19 0.19 0.20 0.21 0.22 0.24 0.25 0.27 0.29
18 0.31 0.33 0.36 0.39 0.42 0.46 0.50 0.55 0.61 0.67
19 0.75 0.83 0.93 1.04 1.18 1.33 1.51 1.72 1.97 2.25
20 2.60 3.00 3.48 4.04 4.72 5.53 6.50 7.67 9.09 10.80
21 12.88 15.42 18.52 22.33 27.02 32.80 39.97 48.87 59.98 73.87
265
-------
Table 71. List of Linear Alkyl Sulfonates (LAS) used by
Nabholz (1985) to develop the Fish 96-h LC50 and
Daphnid 48-h LC50 SAR.
LASFish LC50Daphnid LC50
(mg/L) (mg/L)
CIO21.2 - 47.529.55
Cll 11.6 21.15
C12 1.18 - 6.5 5.88
C13 1.11 2.63
C14 0.25 - 0.42 0.68
C16 0.087 0.11
C18 0.38 0.12
266
-------
LINEAR ALKYL BENZENE SULFONATES (LAS)
GREEN ALGAE 96-h EC50 AND 96-h NEC (Growth)
ESTIMATED 96-h EC50: We developed the toxicity values for
freshwater green algae shown in Table 72 from the SAR developed
by Nabholz (1987). To find the estimated toxicity of a compound,
locate the average length of the carbon chain to the nearest
tenth and read the toxicity value.
ESTIMATED 96-h NEC: The algal 96-h NEC (no effect concentration,
GMATC or chronic value) can be estimated by dividing the
estimated EC50 value by 1.4.
APPLICATION:
This SAR may be used to estimate the toxicity of:
1. Linear alkyl benzene sulfonates
OTHER APPLICATIONS:
1. Alkyl benzene sulfonates
2. Alkyl sulfonates
3. Amphoteric surfactants with
a sulfonate, phosphanate, or
carboxylate terminus.
4. Anionic surfactants terminated
with phosphates.
5. Anionic surfactants
LIMITATIONS:
This SAR is limited to LAS's with carbon chain lengths
between 10 and 18 carbons. If a mixture of LAS's which vary only
in carbon chain length are to be estimated, then the weighted
average of carbons in the alkyl chains (excluding the aromatic
benzene ring) have to be determined.
REFERENCE:
Nabohlz JV. 1987 (April). Predicting the algal 96-h EC50 from the
daphnid and fish SAR for LAS's. Intra-agency memorandum to Whom
it may concern, Office of Toxic Substances, U.S. Environmental
Protection Agency, Washington, DC 20460-0001.
267
-------
Table 72. Estimated Algal 96-h EC50 (mg/L) for Linear Alkyl
Benzene Sulfonates (LAS). The Algal 96-h NEC (mg/L)
is 1.4X Lower than the Algal 96-h EC50. Based on an
SAR Developed by Nabholz (1987).
Average Length of Carbon Chain
I
I
10
11
12
13
14
15
16
17
18
19
20
21
22
0.0
7.6
1.6
0.5
0.2
0.16
0.15
0.15
0.15
0.16
0.20
0.50
1.60
7.6
0.1
6.7
1.4
0.5
0.2
0.15
0.15
0.15
0.15
0.17
0.20
0.60
1.90
9.0
0.2
5.5
1.3
0.4
0.2
0.15
0.15
0.15
0.15
0.18
0.20
0.60
2.10
11.0
0.3
4.9
1.1
0.4
0.2
0.15
0.15
0.15
0.15
0.18
0.30
0.70
2.50
13.0
0.4
4.0
0.9
0.4
0.2
0.15
0.15
0.15
0.15
O.*19
0.30
0.80
3.00
15.0
0.5
3.3
0.9
0.3
0.2
0.15
0.15
0.15
0.15
0.20
0.30
0.90
3.30
18.0
0.6
3.0
0.8
0.3
0.19
0.15
0.15
0.15
0.15
0.20
0.40
0.90
4.00
21.0
0.7
2.5
0.7
0.3
0.18
0.15
0.15
0.15
0.15
0.20
0.40
1.10
4.90
26.0
0
2
0
0
0
0
0
0
0
0
0
1
5
31
.8
.1
.6
.2
.18
.15
.15
.15
.15
.20
.40
.30
.50
.0
0.9
1.9
0.6
0.2
0.17
0.15
0.15
0.15
0.15
0.20
0.50
1.40
6.70
38.0
268
-------
Table 73. Data for a C8 Linear Alkyl Sulfonate used by Nabholz
(1987) to develop a SAR for Green Algae.
OrganismEC50EC10
Algae 12 JFTs
Fish 366 NA
Daphnid 289 NA
269
-------
270
-------
NONIONIC SURFACTANTS
(ALKYL ETHOXYLATES)
Fish 96-h LC50 and Daphnid 48-h LC50 (Mortality)
ESTIMATED TOXICITY: We developed the fish 96-h LC50 and Daphnid
48-h LC50 values shown in Table 74 from a SAR developed by
Nabholz (1988 based on published data and data available through
the OTS New Chemical Review Process). To find the estimated
toxicity of a compound, locate the appropriate number of carbons
in the alkyl chain and read across to the number of ethoxylates.
APPLICATION:
This SAR may be used to estimate toxicity for the following
classes of nonionic surfactants:
1. Alcohol Ethoxylate Surfactants.
2. Alkyl ethoxylate Surfactants.
3. Nonionic Surfactants.
OTHER APPLICATIONS:
Generally, this SAR is expected to be applicable to other
nonionic surfactants, such as:
*
1. Alcohol Ethoxylates-Propoxylate Surfactants
where:
the number of ethoxylates is greater
than the number of propoxylates.
LIMITATIONS:
When the number of ethoxylate units is less than 5, chemicals
may begin to act less like surfactants and more like neutral
organic chemicals. Alcohol propoxylates and alcohol butoxylates
will not act like surfactants; the propoxylate and
butoxylate units are not water soluble enough. Treat alcohol
propoxylates and alcohol butoxylates like neutral organic
chemicals.
REFERENCE:
Nabholz JV. 1988. The structure activity relationships between
nonionic surfactants. Washington, DC: Environmental Effects
Branch, Health and Environmental Review Division (TS-796), Office
of Toxic Substances, United States Environmental Protection
Agency 20460-0001.
271
-------
Table 74. Nonionic Surfactants. Estimated Fish 96-h LC50 and Daphnid
48-h LC50 Values (mg/L).
Number of Ethoxylates
#c
8
9
10
11
12
13
14
15
16
17
5
40
25
16
6
2
1
0.9
0.7
0.4
0.2
10
180
100
60
20
6
4
2
2
0.9
0.4
15
800
400
200
60
20
10
6
4
2
0
20
>1000
>1000
800
200
60
30
20
10
5
.9 2
25
>1000
>1000
>1000
700
200
80
50
25
10
4
30
>1000
>1000
>1000
>1000
600
230
100
60
20
10
35
>1000
>1000
>1000
>1000
>1000
660
300
150
55
20
40
>1000
>1000
>1000
>1000
>1000
>1000
800
400
130
40
45
>1000
>1000
>1000
>1000
>1000
>1000
>1000
900
300
100
50
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
700
200
55
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
>1000
460
18 0.1 0.2 0.5 0.9 2 4 8 20 30 70 140
272
-------
Table 75. List of Ethoxylated Surfactants used to develop the SAR
the Fish 96-h LC50 and Daphnid 48-h LC50 (mortality).
Chain
Length
8
10
10
12
12
12
12
12
12.5
12.5
12.5
12.5
12.5
12.5
12.5
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13.5
13.5
13.5
13.5
13.5
13.5
13.5
13.5
13.5
13.5
13.5
Number
of
Ethoxy
Groups Species Tested
12.0 Golden Orfe
2.5 Rainbow Trout
5.0 Rainbow Trout
6.0 Fish Spp.
9.0 Fish Spp.
12.0 Fish Spp.
12 . 0 Golden Orfe
15.0 Fish Spp.
2.0 Rainbow Trout
5 . 3 Rainbow Trout
6 . 5 Daphnia
6.5 Rainbow Trout
6.5 Bluegill
6 . 5 Daphnia
6 . 5 Daphnia
6 . 3 Fathead Minnow
6.3 Goldfish
6.3 Daphnia
7.4 Fathead Minnow
7.4 Goldfish
7 . 4 Daphnia
8.0 Goldfish
8 . 0 Harlequin fish
8 . 0 Golden Orfe
8.0 Rainbow Trout
8.0 Golden Orfe
10.5 Harlequin fish
10.5 Rainbow Trout
10.5 Rainbow Trout
10.5 Golden Orfe
10.5 Golden Orfe
10.5 Goldfish
11 Golden Orfe
11 Daphnia
11 Rainbow Trout
3.0 Bluegill
3 . 0 Rainbow Trout
3 . 0 Rainbow Trout
7 . 0 Rainbow Trout
9.0 Bluegill
9.0 Bluegill
9 . 0 Channel Catfish
9 . 0 Daphnia
9.0 Bluegill
9 . 0 Guppy
9.0 Rainbow Trout
Time
(hours)
96
96
96
96
96
96
96
96
96
96
24
96
96
24
96
24
24
48
24
24
24
48
48
96
96
96
96
96
96
96
96
48
48
24
48
96
96
96
96
96
96
96
24
96
96
96
LC50
mg/L
465
5-7
8-9
2.8
5.4
4.4
4.4
22
1-2
1.0
1.05
2.36
0.57
0.57
1.14
1.8
1.4
2.4
1.8
1.4
2.3
1.4
1.2
1.8
0.8
2.7
1.6-2.8
1.8
0.8
4.1
4.1
3.0
2.7
5.1
6.2
1.5
1.3-1.7
3.9
2.7
2.1
11.0
1.2
1.71
7.8
3.2-10
1.2
273
-------
Table 75. Continued.
Chain
Length
13.5
13.5
13.5
13.5
13.5
13.5
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14.5
14.5
14.5
14 o 5
14.5
14.5
14.5
14.5
14.5
14.5
14 = 5
14.5
14.5
14.5
14.5
14.5
15.0
16
17
17
17
17
17
17
Number
of
Ethoxy
Groups Species Tested
9.0 Fathead Minnow
9.0 Bluegill
9.0 Bluegill
9.0 Harlequin fish
12.0 Channel Catfish
12 . 0 Fathead Minnow
1.0 Q. magna
2.0 D . magna
3.0 D. maana
3 . 0 Freshwater Fish
4.0 D. maana
4 . 0 Atlantic Salmon
6.0 p_. magna
7 . 0 Mummichog
7 . 0 Pink Shrimp
8.0 Rainbow Trout
8.0 Golden Orfe
8.0 Freshwater Fish
8 . 0 Daphnia
9.0 £. maana
15.0 Freshwater Fish
24.0 Freshwater Fish
7.0 Bluegill
7 . 0 Fathead Minnow
7 . 0 Fathead Minnow
7 . 0 Fathead Minnow
7 . 0 Rainbow Trout
7.0 D. maana
7.0 D. magna
7 . 0 Rainbow Trout
7.0 p_. maana
7.0 D. roagna
7 . 0 Rainbow Trout
7.0 p_. maana
7.0 p_. maana
7.0 p_. maana
11.0 Rainbow Trout
18.0 Rainbow Trout
14 Daphnia
12.0 Golden Orfe
14.0 GUPPY
14 0 Minnow
14.0 Rainbow Trout
14.0 Golden Orfe
14.0 Golden Orfe
14.0 Harlequin fish
Time
(hours)
96
96
96
96
96
96
48
48
48
96
48
96
48
96
96
24
24
96
24
48
96
96
48
96
96
96
96
48
48
96
48
48
96
48
48
48
96
96
24
96
24
24
94
96
96
96
LC50
mg/L
1.6
1.86
2.1
1-3.6
1.8
3.6
0.83
1.53
0.73
3
1.76
1.5
4.17
1.45
0,78
2.5
1.0
3
2.0
10.07
5
30
0.66
1.2
1.4
2.5
0.9
0.29
0.34
0.8
0.38
0.40
0.8
0.36
0.34
0.40
1.1
5.0-6.3
1.1
1.2
0.7
3.4
0.4
2.3
2.5
0.7
274
-------
QUATERNARY AMMONIUM SURFACTANTS
FISH ACUTE LC50 (Mortality)
DAPHNID ACUTE LC50 (Mortality)
SNAIL ACUTE LC50 (Mortality)
ESTIMATED TOXICITY: We developed the toxicity values (mg/L)
presented in Tables 76, 77 and 78 for the fish acute LC50, the
daphnid acute LC50 and the snail acute LC50, respectively, from a
SAR developed by Nabholz (1987). To find the estimated toxicity
of the quaternary ammonium surfactant of interest, locate the
average number of carbons (whole numbers in the left column,
decimal fractions across the top) in the hydrophobic alkyl chain
of the surfactant and read the toxicity value.
APPLICATION:
This SAR can be applied to monoalkyl (trimethyl) quaternary
ammonium surfactants which are dispersible in water.
OTHER APPLICATIONS:
This SAR may be used to estimate toxicity for:
a. monoalkyl cationic surfactants
b. monoalkyl phosphonium surfactants
c. monoalkyl sulfonium surfactants.
LIMITATIONS:
The anionic salt must be small. If the anionic salt is a
monoalkyl anionic surfactant with 8 or more carbons in the alkyl
chain, then the cationic surfactant and the anionic surfactant
will form a strong ion pair. This ion pair is much less soluble
in water, and will be less toxic to aquatic organisms.
REFERENCES:
Nabholz JV. 1987. The SAR for monoalkyl(trimethyl) quaternary
ammonium surfactants. Washington, DC: Environmental
Effects Branch, Health and Environmental Review Division
(TS-796), Office of Toxic Substances, United States Environmental
Protection Agency 20460-0001.
Knauf W. 1973. Summary of the toxicity of surfactants to aquatic
organisms. Tenside Detergents 5:251-255.
275
-------
Table 76. Quaternary Ammonium Surfactants. Estimated Fish Acute
LC50 Values (mg/L) (Golden orfe)
No.
of
Carbons
0.0
0.1
0.2
0.3
0.4
0.
5
0.6
0.7
0.8
0.9
10 68 61 55 50 45 41 37 33 30 27
11 25 22 20 18 16 15 13 12 11 10
12 9.0 8.3 7.7 7.2 6.7 6.2 5.8 5.4 5.0 4.6
13 4.3 4.0 3.7 3=5 3.2 3.0 2.8 2.6 2.4 2.2
14 2.1 1.9 1.8 1.6 1.5 1.3 1.2 1.1 1.0 1.0
15 0.9 0.8 0.7 0.7 0.6 0.6 0.5 0.5 0.4 0.4
16
17
18
19
20
0
0
0
0
0
.36
.38
.41
.41
.41
0.37
0.39
0.41
0.41
0.41
0.37
0.39
0.41
0.41
0.41
0.37
0.39
0.41
0.41
0.41
0.37
0.39
0.41
0.41
0.41
0.37
0.40
0.41
0.41
0.42
0.38
0.40
0.41
0.41
0.42
0.38
0.40
0.41
0.41
0.42
0.38
0.40
0.41
0.41
0.42
0.38
0.41
0.41
0.41
0.42
21 0.42 0.42 0.42 0.42 0.42 0.42 0.5 0.5 0.5 0.5
22 0.5 0.5 0.5 0.5 0.5 0.6 0.6 0.6 0.6 0.6
276
-------
Table 77. Quaternary Ammonium Surfactants. Estimated Daphnid Acute
LC50 Values (mg/L).
No.
Of
Carbons
10
11
12
13
14
1 K
1.O
16
17
18
19
20
21
22
0.0
7.0
4.8
3.2
2.4
1.7
1C
. D
1.2
2.0
3.2
4.0
4.9
6.0
7.4
0.1
6.8
4.6
3.1
2.3
1.7
1C
. 3
1.3
2.1
3.3
4.1
5.0
6.2
7.6
0.2
6.5
4.4
3.0
2.2
1.7
1.4
2.2
3.4
4.1
5.1
6.3
7.7
0.3
6.3
4.3
2.9
2.2
1.7
1.4
2.3
3.4
4.2
5.2
6.4
7.9
0.4
6.1
4.1
2.9
2.1
1.6
1.5
2.4
3.5
4.3
5.3
6.5
8.1
0.5
5.8
3.9
2.8
2.0
1.6
1.6
2.6
3.6
4.4
5.4
6.7
8.2
0.6
5.6
3.8
2.7
2.0
1.6
1.7
2.7
3.7
4.5
5.5
6.8
8.4
0.7
5.4
3.6
2.6
1.9
1.6
1^
. j
1.7
2.8
3.7
4.6
5.7
7.0
8.6
0.8
5.2
3.5
2.5
1.8
1.5
10
. J
1.8
2.9
3.8
4.7
5.8
7.1
8.7
0.9
5.0
3.4
2.4
1.8
1.5
IT
J
1.9
3.1
3.9
4.8
5.9
7.3
8.9
277
-------
Table 78. Quaternary Ammonium Surfactants. Estimated Snail Acute
LC50 Values (mg/L) (Water snail)
No.
Of
Carbons
0.0
0.1
0.2
0.3
0.4
0.5
0
.6
0.7
0.8
0.9
10 100 93 86 80 74 69 64 60 55 52
11 48 44 41 38 36 33 31 29 27 25
12 23 21 19 17 16 14 13 12 11 10
13 8.9 8.1 7.4 6.7 6.1 5.6 5.1 4.6 4.2 3.8
14 3.5 3.2 3.0 2.7 2.5 2.3 2.2 2.0 1.8 1.7
15 1.6 1.4 1.3 1.2 1.1 1.1 1.0 0.9 0.8 0.8
16
17
18
1 Q
±y
20
0.7
0.8
1.0
10
« 4.
1.5
0.7
0.9
1.0
11
. j
1.5
0.7
0.9
1.0
1 "\
X J
1.6
0.7
0.9
1.1
1 1
X J
1.6
0.8
0.9
1.1
1 7
X J
1.6
0.8
0.9
1.1
1.7
0.8
0.9
1.1
1.7
0.8
0.9
1.2
1.7
0.8
1.0
1.2
1.8
0.8
1.0
1.2
1C
. 3
1.8
21 1.9 1.9 1.9 2.0 2.0 2.1 2.1 2.2 2.2 2.2
22 2.3 2.3 2.4 2.4 2.5 2.5 2.6 2.6 2.7 2.8
278
-------
Table 79. List of Monoalkyl-Trimethyl-Ammonium Chloride
Surfactants used to develop the SAR for Quaternary
Ammonium Surfactants. Source is Knauf (1973, FIG. 4)
Number ofAcute LC50
Carbons Species (mg/L)
10Golden Orfe68
12 Golden Orfe 9.0
14 Golden Orfe 2.1
16 Golden Orfe 0.36
18 Golden Orfe 0.41
21 Golden Orfe 0.42
10 Daphnia magna 7.0
12 Daphnia magna 3.2
14 Daphnia maana 1.7
16 Daphnia magna 1.2
18 Daphnia magna 3.2
21 Daphnia magna 6.0
10 Water Snail 100
12 water Snail 23
14 Water Snail 3.5
16 Water Snail 0.7
18 Water Snail 1.0
21 Water Snail 1.9
279
-------
280
-------
SDBSTITUTED UREAS
ALGAL 4-h EC50 (Inhibition of Photosynthesis)
ESTIMATED TOXICITY: We developed the algal 4-h EC50 values
presented in Table 80 from the SAR reported by Hansch (1969)
based upon the data published by Weasels and Van Der Veen (1956).
To find the estimated toxicity of a compound, locate the
appropriate log Row value and then read down the column to the
appropriate molecular weight. The SAR developed by Hanech is:
log (1/EC50) =1.29 log Row + 2.867
EC50 is in micromoles per liter; N=12; Coefficient of
Determination (R2)= (0.944)
APPLICATION:
This SAR may be used to estimate toxicity for
substituted ureas.
OTHER APPLICATIONS:
None known at this time.
LIMITATIONS:
The SAR can be applied to chemicals with log Row values
up to and including 3.9. For chemicals with log Row values
between 3.9 and 7.9, the SAR does not apply. If the log Row
values is greater than 8.0, no adverse effects are expected at
saturation.
REFERENCES:
Wessels JSC and R Van Der Veen. 1956. The action of some
derivatives of phenylurethan and of 3-phenyl-l,l dimethylurea on
the Hill reaction. Biochem Biophys Acta. Vol 19.
Hansch C. 1969. Theoretical considerations of the
structure-activity relationship in photosynthesis inhibitors. In
Progress in Photosysthesis Research, Vol. Ill, Helmut Metzner,
ed.; pp 1685-1692.
281
-------
Table 80. Estimated EC50 Values (mg/L) for Substituted Ureas based
on the SAR of Hansch (1969).
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
logarithm of Octanol/Water Partition Coefficient (Kow)
0.0
67
81
95
108
122
135
149
163
176
190
203
217
230
244
258
271
285
298
312
326
339
353
366
380
393
407
421
434
448
461
475
489
502
516
529
543
556
570
584
597
611
624
638
652
665
679
692
706
719
733
.9
,5
.1
.7
.2
.8
.4
.0
.6
.2
.7
.3
.9
.5
.1
.7
.2
.8
.4
.0
.6
.2
.7
.3
.9
.5
.1
.7
.2
.8
.4
.0
.6
.2
.7
.3
.9
.5
.1
.7
.2
.8
.4
.0
.6
.2
.7
.3
.9
.5
0.1
50.5
60.6
70.6
80.7
90.8
100.9
111.0
121.1
131.2
141.3
151.4
161.5
171.6
181.7
191.8
201.9
211.9
222.0
232.1
242.2
252.3
262.4
272.5
282.6
292.7
302.8
312.9
323.0
333.1
343.1
353.2
363.3
373.4
383.5
393.6
403.7
413.8
423.9
434.0
444.1
454.2
464.3
474.3
484.4
494.5
504.6
514.7
524.8
534.9
545.0
0.2
37.5
45.0
52.5
60.0
67.5
75.0
82.5
90.0
97.5
105.0
112.5
120.0
127.5
135.0
142.5
150.0
157.5
165.0
172.5
180.0
187.5
195.0
202.5
210.0
217.5
225.0
232.5
240.0
247.5
255.0
262.5
270.0
277.5
285.0
292.5
300.0
307.5
315.0
322.5
330.0
337.5
345.0
352,5
359.9
367.4
374.9
382.4
389.9
397.4
404.9
0.3
27.9
33.4
39.0
44.6
50.1
55.7
61.3
66.9
72.4
78.0
83.6
89.1
94.7
100.3
105.9
111.4
117.0
122.6
128.2
133.7
139.3
144.9
150.4
156.0
161.6
167.2
172.7
178.3
183.9
189.4
195.0
200.6
206.2
211.7
217.3
222.9
228.4
234.0
239.6
245.2
250.7
256.3
261.9
267.4
273.0
278.6
284.2
289.7
295.3
300.9
0.4
20.7
24.8
29.0
33.1
37.3
41.4
45.5
49.7
53.8
58.0
62.1
66.2
70.4
74.5
78.7
82.8
86.9
91.1
95.2
99.4
103.5
107.6
111.8
115.9
120.1
124.2
128.3
132.5
136.6
140.8
144.9
149.0
153.2
157.3
161.5
165.6
169.7
173.9
178.0
182.2
186.3
190.4
194.6
198.7
202.9
207.0
211.1
215.3
219.4
223.6
0.5
15.4
18.5
21.5
24.6
27.7
30.8
33.8
36.9
40.0
43.1
46.1
49.2
52.3
55.4
58.4
61.5
64.6
67.7
70.8
73.8
76.9
80.0
83.1
86.1
89.2
92.3
95.4
98.4
101.5
104.6
107.7
110.7
113.8
116.9
120.0
123.0
126.1
129.2
132.3
135.3
138.4
141.5
144.6
147.7
150.7
153.8
156.9
160.0
163.0
166.1
0.6
11.4
13 o 7
16.0
18.3
20.6
22.9
25.1
27.4
29.7
32.0
34.3
36.6
38.9
41.1
43.4
45.7
48.0
50.3
52.6
54.9
57.1
59.4
61.7
64.0
66.3
68.6
70.9
73.1
75.4
77.7
80.0
82.3
84.6
86.9
89.1
91.4
93.7
96.0
98.3
100.6
102.9
105.1
107.4
109.7
112.0
114.3
116.6
118.9
121.1
123.4
0.7
8.5
10.2
11.9
13.6
15.3
17.0
18.7
20.4
22.1
23.8
25.5
27.2
28.9
30.6
32.3
34.0
35.7
37.4
39.1
40.8
42.5
44.2
45.9
47.6
49.2
50.9
52.6
54.3
56.0
57.7
59.4
61.1
62.8
64.5
66.2
67.9
69.6
71.3
73.0
74.7
76.4
78.1
79.8
81.5
83.2
84.9
86.6
88.3
90.0
91.7
0.8
6.3
7.6
8.8
10.1
11.4
12.6
13.9
15.1
16.4
17.7
18.9
20.2
21.5
22.7
24.0
25.2
26.5
27.8
29.0
30.3
31.5
32.8
34.1
35.3
36.6
37.9
39.1
40.4
41.6
42.9
44.2
45.4
46.7
47.9
49.2
50.5
51.7
53.0
54.3
55.5
56.8
58.0
59.3
60.6
61.8
63.1
64.4
65.6
66.9
68.1
0.9
4.7
5.6
6.6
7.5
8.4
9.4
10.3
11.3
12.2
13.1
14.1
15.0
15.9
16.9
17.8
18.8
19.7
20.6
21.6
22.5
23.4
24.4
25.3
26.3
27.2
28.1
29.1
30.0
30.9
31.9
32.8
33.8
34.7
35.6
36.6
37.5
38.4
39.4
40.3
41.3
42.2
43.1
44.1
45.0
45.9
46.9
47.8
48.8
49.7
50.6
282
-------
Table 80 Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
logarithm of Octanol/Water Partition Coefficient (Kow)
1.
3.
4.
4.
5.
6.
6.
7.
8.
9.
9.
10.
11.
11.
12.
13.
13.
14.
15.
16.
16.
17.
18.
18.
19.
20.
20.
21.
22.
22.
23.
24.
25.
25.
26.
27.
27.
28.
29.
29.
30.
31.
32.
32.
33.
34.
34.
35.
36.
36.
37.
0
48
18
88
57
27
97
66
36
06
75
45
15
84
54
24
93
63
33
02
72
42
11
81
51
20
90
60
29
99
69
38
08
78
47
17
87
56
26
95
65
35
04
74
44
13
83
53
22
92
62
1.1
2.59
3.11
3.62
4.14
4.66
5.18
5.69
6.21
6.73
7.25
7.76
8.28
8.80
9.32
9.83
10.35
10.87
11.39
11.90
12.42
12.94
13.46
13.98
14.49
15.01
15.53
16.05
16.56
17.08
17.60
18.12
18.63
19.15
19.67
20.19
20.70
21.22
21.74
22.26
22.77
23.29
23.81
24.33
24.85
25.36
25.88
26.40
26.92
27.43
27.95
1.2
1.92
2.31
2.69
3.08
3.46
3.85
4.23
4.62
5.00
5.38
5.77
6.15
6.54
6.92
7.31
7.69
8.08
8.46
8.85
9.23
9.61
10.00
10.38
10.77
11.15
11.54
11.92
12.31
12.69
13.08
13.46
13.85
14.23
14.61
15.00
15.38
15.77
16.15
16.54
16.92
17.31
17.69
18.08
18.46
18.84
19.23
19.61
20.00
20.38
20.77
1.3
1.43
1.71
2.00
2.29
2.57
2.86
3.14
3.43
3.71
4.00
4.29
4.57
4.86
5.14
5.43
5.72
6.00
6.29
6.57
6.86
7.14
7.43
7.72
8.00
8.29
8.57
8.86
9.14
9.43
9.72
10.00
10.29
10.57
10.86
11.14
11.43
11.72
12.00
12.29
12.57
12.86
13.14
13.43
13.72
14.00
14.29
14.57
14.86
15.15
15.43
1.4
1.06
1.27
1.49
1.70
1.91
2.12
2.34
2.55
2.76
2.97
3.18
3.40
3.61
3.82
4.03
4.25
4.46
4.67
4.88
5.10
5.31
5.52
5.73
5.95
6.16
6.37
6.58
6.79
7.01
7.22
7.43
7.64
7.86
8.07
8.28
8.49
8.71
8.92
9.13
9.34
9.55
9.77
9.98
10.19
10.40
10.62
10.83
11.04
11.25
11.47
1.5
0.79
0.95
1.10
1.26
1.42
1.58
1.74
1.89
2.05
2.21
2.37
2.52
2.68
2.84
3.00
3.16
3.31
3.47
3.63
3.79
3.94
4.10
4.26
4.42
4.58
4.73
4.89
5.05
5.21
5.36
5.52
5.68
5.84
5.99
6.15
6.31
6.47
6.63
6.78
6.94
7.10
7.26
7.41
7.57
7.73
7.89
8.05
8.20
8.36
8.52
1.6
0.59
0.70
0.82
0.94
1.05
1.17
1.29
1.41
1.52
1.64
1.76
1.88
1.99
2.11
2.23
2.34
2.46
2.58
2.70
2.81
2.93
3.05
3.16
3.28
3.40
3.52
3.63
3.75
3.87
3.99
4.10
4.22
4.34
4.45
4.57
4.69
4.81
4.92
5.04
5.16
5.27
5.39
5.51
5.63
5.74
5.86
5.98
6.10
6.21
6.33
1.7
0.44
0.52
0.61
0.70
0.78
0.87
0.96
1.05
1.13
1.22
1.31
1.39
1.48
1.57
1.65
1.74
1.83
1.92
2.00
2.09
2.18
2.26
2.35
2.44
2.53
2.61
2.70
2.79
2.87
2.96
3.05
3.14
3.22
3.31
3.40
3.48
3.57
3.66
3.75
3.83
3.92
4.01
4.09
4.18
4.27
4.35
4.44
4.53
4.62
4.70
1.8
0.32
0.39
0.45
0.52
0.58
0.65
0.71
0.78
0.84
0.91
0.97
1.04
1.10
1.16
1.23
1.29
1.36
1.42
1.49
1.55
1.62
1.68
1.75
1.81
1.88
1.94
2.01
2.07
2.14
2.20
2.27
2.33
2.39
2.46
2.52
2.59
2.65
2.72
2.78
2.85
2.91
2.98
3.04
3.11
3.17
3.24
3.30
3.37
3.43
3.49
1.9
0.24
0.29
0.34
0.38
0.43
0.48
0.53
0.58
0.63
0.67
0.72
0.77
0.82
0.87
0.91
0.96
1.01
1.06
1.11
1.15
1.20
1.25
1.30
1.35
1.39
1.44
1.49
1.54
1.59
1.63
1.68
1.73
1.78
1.83
1.88
1.92
1.97
2.02
2.07
2.12
2.16
2.21
2.26
2.31
2.36
2.40
2.45
2.50
2.55
2.60
283
-------
Table 80. Continued.
Mel.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
logarithm of Octanol/Water Partition Coefficient (Kow)
2
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
1.
.0
179
214
250
286
322
357
393
429
464
500
536
572
607
643
679
715
750
786
822
857
893
929
965
000
036
072
108
143
179
215
250
286
322
358
393
429
465
501
536
572
608
643
679
715
751
786
822
858
894
929
2.1
0.133
0.159
0.186
0.212
0.239
0.265
0.292
0.319
0.345
0.372
0.398
0.425
0.451
0.478
0.504
0.531
0»557
0.584
0.611
0.637
0.664
0.690
0.717
0.743
0.770
0.796
0.823
0.849
0.876
0.903
0.929
0.956
0.982
1.009
1.035
1.062
1.088
1.115
1.141
1.168
1.195
1.221
1.248
1.274
1.301
1.327
1.354
1.380
1.407
1.433
2.2
0.099
0.118
0.138
0.158
0.178
0.197
0.217
0.237
0.256
0.276
0.296
0.316
0.335
0.355
0.375
0.394
0.414
0.434
0.454
0.473
0.493
0.513
0.533
6.552
0.572
0.592
0.611
0.631
0.651
0.671
0.690
0.710
0.730
0.750
0.769
0.789
0.809
0.828
0.848
0.868
0.888
0.907
0.927
0.947
0.966
0.986
1.006
1.026
1.045
1.065
2.3
0.073
0.088
0.103
0.117
0.132
0.147
0.161
0.176
0.191
0.205
0.220
0.234
0.249
0.264
0.278
0.293
0.308
0.322
0.337
0.352
0.366
0.381
0.396
0.410
0.425
0.440
0.454
0.469
0.484
0.498
0.513
0.528
0.542
0.557
0.572
0.586
0.601
0.616
0.630
0.645
0.659
0.674
0.689
0.703
0.718
0.733
0.747
0.762
0.777
0.791
2.4
0.054
0.065
0.076
0.087
0.098
0.109
0.120
0.131
0.142
0.152
0.163
0.174
0.185
0.196
0.207
0.218
0.229
0.240
0.250
0.261
0.272
0.283
0.294
0.305
0.316
0.327
0.338
0.348
0.359
0.370
0.381
0.392
0.403
0.414
0.425
0.436
0.446
0.457
0.468
0.479
0.490
0.501
0.512
0.523
0.534
0.544
0.555
0.566
0.577
0.588
2.5
0.040
0.049
0.057
0.065
0.073
0.081
0.089
0.097
0.105
0.113
0.121
0.129
0.138
0.146
0.154
0.162
0.170
0.178
0.186
0.194
0.202
0.210
0.218
0.227
0.235
0.243
0.251
.0.259
0.267
0.275
0.283
0.291
0.299
0.307
0.316
0.324
0.332
0.340
0.348
0.356
0.364
0.372
0.380
0.388
0.396
0.405
0.413
0.421
0.429
0.437
2.6
0.030
0.036
0.042
0.048
0.054
0.060
0.066
0.072
0.078
0.084
0.090
0.096
0.102
0.108
0.114
0.120
0.126
0.132
0.138
0.144
0.150
0.156
0.162
0.168
0.174
0.180
0.186
0.192
0.198
0.204
0.210
0.216
0.222
0.228
0.234
0.240
0.246
0.252
0.259
0.265
0.271
0.277
0.283
0.289
0.295
0.301
0.307
0.313
0.319
0.325
2.7
0.022
0.027
0.031
0.036
0.040
0.045
0.049
0.054
0.058
0.063
0.067
0.071
0.076
0.080
0.085
0.089
0.094
0.098
0.103
0.107
0.112
0.116
0.121
0.125
0.130
0.134
0.138
0.143
0.147
0.152
0.156
0.161
0.165
0.170
0.174
0.179
0.183
0.188
0.192
0.197
0.201
0.205
0.210
0.214
0.219
0.223
0.228
0.232
0.237
0.241
2.8
0.017
0.020
0.023
0.027
0.030
0.033
0.037
0.040
0.043
0.046
0.050
0.053
0.056
0.060
0.063
0.066
0.070
0.073
0.076
0.080
0.083
0.086
0.090
0.093
0.096
0.100
0.103
0.106
0.110
0.113
0.116
0.119
0.123
0.126
0.129
0.133
0.136
0.139
0.143
0.146
0.149
0.153
0.156
0.159
0.163
0.166
0.169
0.173
0.176
0.179
2.9
0.012
0.015
0.017
0.020
0.022
0.025
0.027
0.030
0.032
0.035
0.037
0.039
0.042
0.044
0.047
0.049
0.052
0.054
0.057
0.059
0.062
0.064
0.067
0.069
0.072
0.074
0.076
0.079
0.081
0.084
0.086
0.089
0.091
0.094
0.096
0.099
0.101
0.104
0.106
0.109
0.111
0.113
0.116
0.118
0.121
0.123
0.126
0.128
0.131
0.133
284
-------
Table 80. Continued.
Mol.
Weight
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
200
210
220
230
240
250
260
270
280
290
300
310
320
330
340
350
360
370
380
390
400
410
420
430
440
450
460
470
480
490
500
510
520
530
540
logarithm of Octanol/Water Partition Coefficient (Kow)
3.0
.0092
.0110
.0128
.0147
.0165
.0183
.0202
.0220
.0238
.0257
.0275
.0293
.0311
.0330
.0348
.0366
.0385
.0403
.0421
.0440
.0458
.0476
.0495
.0513
.0531
.0550
.0568
.0586
.0605
.0623
.0641
.0660
.0678
.0696
.0715
.0733
.0751
.0770
.0788
.0806
.0825
.0843
.0861
.0880
.0898
.0916
.0934
.0953
.0971
.0989
3.1
.0068
.0082
.0095
.0109
.0123
.0136
.0150
.0163
.0177
.0191
.0204
.0218
.0231
.0245
.0259
.0272
.0286
.0300
.0313
.0327
.0340
.0354
.0368
.0381
.0395
.0408
.0422
.0436
.0449
.0463
.0477
.0490
.0504
.0517
.0531
.0545
.0558
.0572
.0585
.0599
.0613
.0626
.0640
.0653
.0667
.0681
.0694
.0708
.0722
.0735
3.2
.0051
.0061
.0071
.0081
.0091
.0101
.0111
.0121
.0132
.0142
.0152
.0162
.0172
.0182
.0192
.0202
.0212
.0223
.0233
.0243
.0253
.0263
.0273
.0283
.0293
.0303
.0314
.0324
.0334
.0344
.0354
.0364
.0374
.0384
.0395
.0405
.0415
.0425
.0435
.0445
.0455
.0465
.0475
.0486
.0496
.0506
.0516
.0526
.0536
.0546
t
3.3
0038
0045
0053
0060
0068
0075
0083
0090
0098
0105
0113
0120
0128
0135
0143
0150
0158
0165
0173
0180
0188
0195
0203
0210
0218
0225
0233
0241
0248
0256
0263
0271
0278
0286
0293
0301
0308
0316
0323
0331
0338
0346
0353
0361
0368
0376
0383
0391
0398
0406
3.4
.0028
.0034
.0039
.0045
.0050
.0056
.0061
.0067
.0073
.0078
.0084
.0089
.0095
.0101
.0106
.0112
.0117
.0123
.0128
.0134
.0140
.0145
.0151
.0156
.0162
.0168
.0173
.0179
.0184
.0190
.0195
.0201
.0207
.0212
.0218
.0223
.0229
.0235
.0240
.0246
.0251
.0257
.0262
.0268
.0274
.0279
.0285
.0290
.0296
.0302
3.5
.0021
.0025
.0029
.0033
.0037
.0041
.0046
.0050
.0054
.0058
.0062
.0066
.0071
.0075
.0079
.0083
.0087
.0091
.0095
.0100
.0104
.0108
.0112
.0116
.0120
.0124
.0129
.0133
.0137
.0141
.0145
.0149
.0154
.0158
.0162
.0166
.0170
.0174
.0178
.0183
.0187
.0191
.0195
.0199
.0203
.0207
.0212
.0216
.0220
.0224
3.6
.0015
.0018
.0022
.0025
.0028
.0031
.0034
.0037
.0040
.0043
.0046
.0049
.0052
.0055
.0059
.0062
.0065
.0068
.0071
.0074
.0077
.0080
.0083
.0086
.0089
.0092
.0096
.0099
.0102
.0105
.0108
.0111
.0114
.0117
.0120
.0123
.0126
.0129
.0133
.0136
.0139
.0142
.0145
.0148
.0151
.0154
.0157
.0160
.0163
.0166
3.7
.0011
.0014
.0016
.0018
.0021
.0023
.0025
.0027
.0030
.0032
.0034
.0037
.0039
.0041
.0044
.0046
.0048
.0050
.0053
.0055
.0057
..0060
.0062
.0064
.0066
.0069
.0071
.0073
.0076
.0078
.0080
.0082
.0085
.0087
.0089
.0092
.0094
.0096
.0099
.0101
.0103
.0105
.0108
.0110
.0112
.0115
.0117
.0119
.0121
.0124
3.8
.0009
.0010
.0012
.0014
.0015
.0017
.0019
.0020
.0022
.0024
.0026
.0027
.0029
.0031
.0032
.0034
.0036
.0037
.0039
.0041
.0043
.0044
.0046
.0048
.0049
.0051
.0053
.0054
.0056
.0058
.0060
.0061
.0063
.0065
.0066
.0068
.0070
.0071
.0073
.0075
.0077
.0078
.0080
.0082
.0083
.0085
.0087
.0089
.0090
.0092
3.9
.0006
.0008
.0009
.0010
.0011
.0013
.0014
.0015
.0016
.0018
.0019
.0020
.0022
.0023
.0024
.0025
.0027
.0028
.0029
.0030
.0032
.0033
.0034
.0035
.0037
.0038
.0039
.0040
.0042
.0043
.0044
.0046
.0047
.0048
.0049
.0051
.0052
.0053
.0054
.0056
.0057
.0058
.0059
.0061
.0062
.0063
.0065
.0066
.0067
.0068
285
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Table 81. List of Substituted ureas used by Hansch (1969) to
develop the Algal 4-h SAR for Inhibition of
Photosynthesis.
Substituted Urea
4-h EC50
(mg/L)
log
Kow
Ethyl-N-phenylcarbamate (phenylurethan) 5x10 -4
Ethyl-N-(3-chlorophenyl)-carbamate 10 -4
Ethyl-N-(4-chloropehnyl)-carbamate 10 -4
Ethyl-N-(4-nitrophenyl)-carbamate 2x10 -4
Allyl-N-phenylcarbamate 5x10 -4
Allyl-N-(4-chlorophenyl)-carbamate 8x10 -5
Ethyl-N-(3,4-dichlorophenyl)-carbamate 2x10 -5
Ethyl-N-(2,5-dichlorophenyl)-carbamate 3x10 -4
Benzyl-N-phenylcarbamate 2x10 -4
Ethyl-N-(4-hydroxyphenyl)-carbamate 3x10 -3
Ethyl-N-(3-hydroxyphenyl)-carbamate 10 -3
3-Phenyl-l,l-dimethylurea 4x10 -5
3-(4-Chlorophenyl)-1,1-dimethylurea (CMU) 4x10 -6
3-(3-Chlorophenyl)-1,1-dimethylurea 2x10 -6
3-(3,4-Dichlorophenyl)-l,l-dimethylurea 2x10 -7
3-(3,4,5-Trichlorophenyl)-l,l-dimethylurea 2x10 -7
3-(4-Nitrophenyl)-l,l-dimethylurea 8x10 -6
3-(3-Nitrophenyl)-l,l-dimethylurea . 1.3x10 -5
3-(4-Trifluoromethylphenyl)-1,1-dimethylurea 4x10 -6
3-(3-Trifluoromethylphenyl)-l,l-dimethylurea 6x10 -4
4-(3,3-Dimethylureido)-S-trichloromethyl- 4x10 -7
pheny1-thiosulfonate
3-(4-Methylpehnyl)-1,1-dimethylurea 3x10 -5
3-(4-Methoxyphenyl)-1,1-dimethylurea 3x10 -5
3-(4-Dimethylaminophenyl)-1,1-dimethylurea 2x10 -4
3-(4-Acetylaminophenyl)-1,1-dimethylurea 2x10 -3
*Not available at this time.
*
*
*
*
286
-------
REGISTRATION FORM
NOTE TO USERs TO RECEIVE TIMELY UPDATES TO THE MANUAL, PLEASE
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QSAR MANUAL
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-------
TECHNICAL REPORT DATA
(Please read Instructions on the reverse before completing!
1 REPORT NO.
EPA-560-6-88-001
I. RECIPIENT'S ACCESSION NO.
PBS9 117592/AS
4 TITLE AND SUBTITLE
Estimating Toxicity of Industrial Organic
Chemicals to Aquatic Organisms Using Structure
Activity Relationships ^^
5. REPORT DATE
July. 1988
6. PERFORMING ORGANIZATION CODE
7 AUTHOR(S)
Richard G.
8. PERFORMING ORGANIZATION REPORT NO.
Clements, (Editor)
9. PERFORMING ORGANIZATION NAME AND ADDRESS
Office of Toxic Substances
401 M Street, S.W.
Washington, DC 20460-0001
10. PROGRAM ELEMENT NO.
11. CONTRACT/GRANT NO.
12. SPONSORING AGENCY NAME AND ADDRESS
13. TYPE OF REPORT AND PERIOD COVERED
Final
14. SPONSORING AGENCY CODE
15. SUPPLEMENTARY NOTES
16 ABSTRACT
This document presents 49 SARs (Structure Activity Relationships) which are
currently used by the Environmental Effects Branch to estimate the toxicity of
industrial organics to aquatic organisms. These SARs can be applied to three
broad categories of organic chemicals: (1) neutral organics which are non-reactive
and non-ionizable, (2) neutral organics which are reactive and show excess toxicity
in addition to narcosis, and (3) surface active organic compounds such as
surfactants, and polycationic polymers. There are about 40 classes and sub-classes
of organic compounds covered by these SARs. The scope of these SARs includes acute
toxicity to vertebrates and invertebrates (freshwater and saltwater species),
chronic toxicity to freshwater vertebrates and invertebrates, and toxicity to
freshwater algae.
KEY WORDS AND DOCUMENT ANALYSIS
DESCRIPTORS
b.lDENTIFIERS/OPEN ENDED TERMS
c. COS AT I Field/Group
Structure Activity Relationships, SAR,
QSAR, Acute Toxicity, Chronic Toxicity,
Algal Toxicity, Octanol/Water Partition
Coefficient, Industrial Organic Chemicals,
Bioconcentration, Aquatic Vertebrates,
Aquatic Invertebrates.
18. DISTRIBUTION STATEMENT
Release Unlimited
EPA Form 2220-1 (R*y. 4-77) PREVIOUS EDITION is OBSOLETE
19. SECURITY CLASS /This Report/
Unclassified
21 NO. Of PAGES
286
20. SECURITY CLASS /Thispagej
Unclassified
22. PRICE
A13-A01
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