http://www.orcid .org/0000-0002-2668-4821
«r/EPA
United Slates
Erw*ronrr>ont»l Protection
Non-targeted analysis supported by data
and cheminformatics delivered via the
CompTox Chemicals Dashboard
Antony Williams1, Alex Chao2,
1) Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency•, RTP, NC
2) Oak Ridge Institute of Science and Education (ORISE) Research Participant, RTP, NC
3) GDIT, Research Triangle Park, North Carolina, United State
The views expressed in this presentation are those of the author and do not necessarily reflect the views or policies of the U. S. EPA
November 2019
SETAC, Toronto, Canada
-------
v»EPA
Ltaifod S'ai'js
EmcrenrnanUl Protactfon
*a«w»
• Freely available web-based database from the
National Center for Computational Toxicology
• Providing data for 875,000 substances including
- Experimental arid predicted physicochemical properties
- In vivo toxicity data harvested from dozens of public resources
- In vitrobioactivity data for thousands of chemicals and assays
- Exposure data including chemicals in consumer products
- Real time predictions for >20 physchem and toxicological endpoints
• Dashboard is used by mass spectrometrists for
chemical identification
• A quick view of general capabilities...
An intro to the Dashboard
-------
CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard
V>
EPA
United Slates
Erw*ronrr>ont»l Protection
875k Chemical Substances
875 Thousand Chemicals
~ Identifier substring search
See what people are saying, read the dashboard comments!
Cite the Dashboard Publication click here
Latest News
Read more news
Journal of Cheminformatics article regarding "MS-Ready structures"
March 9th, 2019 at 1:09:45 PM
A recent article describes "MS-Ready structures", what they are, how they are generated and details regarding the benefits of these structures in navigating structure
relationships across the dashboard. The article is published In the Journal of Cheminformatics here.
Chemicals
Product/Use Categories Assay/Gerve
&EPA
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
Agency
2
-------
Detailed Chemical Pages
v>
EPA
United Slates
Erwron mental Protection
A|l«"cy
&EPA
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
Agency
EXECUTIVE SUMMARY
PROPERTIES
EMV. FATE/TRANSPORT
HAZARD
~ ADMS
~ EXPOSURE
~ BlOACTiVlTY
SIMILAR COMPOUNDS
GENRA (BETA)
RELATED SUBSTANCES
SYNONYMS
~ LITERATURE
UNKS
COMMENTS
isphenol A
80-05-7 | DTXSID7020182
Searched by DSSTox Substance Id.
Wikipedia
Bisphenol A (BPA) is an organic synthetic compound with the chemical formula (CH3)_>G[CcH.4OH)2 belonging to the group of diphenylmethane derivatives and
bisphenols, with two hydroxyphenyl grcxtps. it is a colorless solid that is soluble in organic solvents, but poorly soluble in water (0.344 wt % at 83 CC).
BPA is a starting material for the synthesis of plastics, primarily certain polycarbonates
Read more
Intrinsic Properties
VS Molecular Formula: Ci :H1503 £ Mol File Q. Find All Chemicals
FH Average Mass: 228.291 g/mol [jd sotcpe Mass Distribution
f-. Monoisotopic Mass 228.11503 t^'mol
Structural Identifiers
Linked Substances
Presence in Lists
Record Information
Quality Control Notes
3
-------
Access to Chemical Hazard Data
v>EPA
United Slates
Erwron mental Protection
Agency
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
EMs/. FATE/TRANSPORT
HAZARD
~ ADME
» EXPOSURE
~ BiOACTlViTY
SIMILAR COMPOUNDS
GENRA (BETA}
RELATED SUBSTANCES
SVNONVMS
~ LITERATURE
UNKS
COMMENTS
Hazard
DataType
Toxicity Value
is Download 9 Columns '
^ Human
0 Eco
More"*
Priority*
Type*
Subtype *
Risk assessment class *
Value*
Units *
Study type*
Exposure route *
Species *
Subsource *
Source *
K
7
MEG
Short-term Critical Air
short-term
500
mg/m3
•
inhalation
TG 230 Military Exposure Guidelines Table
DOD
U
7
MEG
Short-term Marginal Air
short-term
100
mg/m3
-
inhalation
TG 230 Military Exposure Guidelines Table
DOD
ft
7
meg
Short-term Negligible Air
short-term
15
mg/m3
-
inhalation
TG 230 Military Exposure Guidelines Table
DOD
ft
7
MEG
Soil Negligible Soil
chronic
106000
mg.l-kg
-
soil
TG 230 Military Exposure Guidelines Table
DOD
ft
7
MEG
Long-Term. 5L/ri Negligible Water
chronic
7
mg/'L
-
oral
TG 230 Military Exposure Guidelines Table
DOD
ft
6
RfD
-
chronic
0.05
mg/*fcg-day
-
oral
rat
Wignall
Wignall
i
5
RfD
chronic
0.05
mg/kg-day
-
-
MSC Table 5
Pennsylvania DEP ToxValues
ft
4
RfD
chronic
0.05
mg/fcg-day
chronic
oral
rat
IRIS
Chiu
ft
3
RfD
-
chronic
0.6
mg/fcg-day
-
oral
rat
EPA/ORN L/QLEM
HEAST
t
1
RfD
chronic
0.05
mg/fcg-day
-
oral
EPA NCEA
IRIS
-------
Sources of Exposure to Chemicals
Umtod Stnios
Er*»v«onrr>Bnt»l Protecbon
United States
, Environmental Protection Home Advanced Search Batch Search Lists •
i Agency
Predictions Downloads
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
ENV. FATE/TRANSPORT
HAZARD
~ ADME
~ EXPOSURE
Bispheno! A
80-05-7 | DTXSID7020182
Searched by DSSTox Substance Id.
i. Download ~
Columns v 10
Product or Use Categorization
manufactunng, metals
adhesive
PRODUCT & USE CATEGORIES
CHEMICAL WEIGHT FRACTION
CHEMICAL FUNCTIONAL USE
Product and Use Categories (PUCs) Q
Categorization type
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
CPCat Cassette
~ Number of Unique Prodiucts
17
17
16
12
11
TOXICS RELEASE INVENTORY
MONITORING DATA
10 > » Last
EXPOSURE PREDICTIONS
PRODUCTION VOLUME
5
-------
Link Access
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
ENV. FATE/TRANSPORT
HAZARD
~ ADME
~ EXPOSURE
~ BIOACTIVITY
SIMILAR COMPOUNDS
GENRA (BETA}
RELATED SUBSTANCES
SYNONYMS
~ LITERATURE
LINKS
COMMENTS
Bisphenol A
80-05-7 | DTXSID7020182
. Searched by Approved Name.
General Toxicology
EPA Substance Registry Service
Household Products Database
Chemical Entities of Biological Interest
(ChEBl)
PubChem
IS Chemspider
&CPCat
DrugBank
HMDS
W Wikipedia
Q MSDS Lookup
ChEMBL
Q Cbemicai Vendors
^ CalEPA Office of Environmental Health
Hazard Assessment
SI NKJSH Chemical Safety Cards
to ToxPlanet
ACS Reagent Chemicals
W Wikidata
~ CbemHat Hazards and Alternatives TocJbox
& Wolfram Alpha
'¦*' ScrubChem
3 ECHA Brief Profile
<© ACToR
°* DrugPortal
EJ CCRIS
' *1 ChemView
0 LTD
¦eChemPorlal
H Gene-Tox
H HSD3
*' ToxCast Dashboard 2
M LactMed
H International Toxicity Estimates for Risk
& AT50R Toxic Substances Portal
& Superfund Chemical Data matrix
&M05H DLH 'values
(?' ACToR PDF Report
Toxics Release Inventory
CREST
— National Air Toxics Assessment
United Stnios
Er*r««onir>ont#l iProtecbon
Ao««cy
Publications
MToxline
D Environmental Health Perspectives
Dniehs
National Toxicology -'rogram
G Gcxsgle Books
G Google Scholar
^ Google Patents
' *' PPRTVWEB
Df PubMed
1 RIS Assessments
'i E->A HERO
BniOSH Skin Notation Profiles
£3 NKJSH Pocket Guide
IRSC Publications
^ BioCaddie DataMed
^ Springer Materials
cederal Register
Reg-ulatkjns.gov
Bielefeld Academic Search Engine
- CORE Literature Search
Analytical
® FOR-IDENT
4 NEMI: National Environmental Methods
¦ RSC Analytical Abstracts
& Tok21 Analytical Data
* MONA: MassBank North America
mzCloud
^ Nl ST IR Spectrum
U5T '1ST MS Spectrum
Prediction
O 2D NMR HSQQ'HMBC Prediction
ndex Carbon-13 NMR Prediction
**5 Proton NMR Prediction
** ChemRXP Predictor
& LSERD
Links based on chemical
identifiers to dozens of
online resources -
including analytical data
6
-------
MassBank of North America
https://mena.fiehnlab.ucdavis.e
Analytical
& FOR-IDENT
4. NEMI: National Environmental
Methods Index
RSC Analytical Abstracts
^ Tox21 Analytical Data
M MONA: MassBank North
America
^ mzCloud
Nlsr NISI IR Spectrum
N15r NIST MS Spectrum
MoNA - MassBank of North America IM Spectra ~ A Downloads A Upload ©Help*
Display Generated Query
a
10 recordi'page -
_
m
Bisphenol A
Originally submitted to the MassBank High Quality Mass Spectral Database
MassBank ¦» I A LC-MS
Q instrument
Q, instrument type
Q ms level
Q ionization
Q collision energy
Q retention time
Q precursor m'z
Q, precursor type
Q ionization mode
Q accession
AEPA
Uniled Spates
Ervr-'onrnont#! Protection
Ab««cy
Score: ~ ~ ~ ~ ~
LTQ Orbitrap XL Thenno Sc...
LC-ESI-ITFT
MS2
ESI
30 % (nominal)
14.0 min
229.1223
IM+H^
positive
EA016309
t? Display Full Record
-------
"MS-ready"
structures
Journal of Cheminformatics
METHODOLOGY Open Access
"MS-Ready" structures for non-targeted
high-resolution mass spectrometry screening
studies
CrossMarfc
Andrew D. McEachran Kamel Mansouri •2'3, Chris Grulke2, Emma L Schymanski4, Christoph Ruttkies5
arid Antony J. Williams^"
-------
AEPA
Uniled Spates
Ervr-'onrnont#! Protection
*a««c«r
• All structure-based chemical substances are
algorithmically processed to
- Split multicomponent chemicals into individual structures
- Desalt and neutralize individual structures
- Remove stereochemical bonds from all chemicals
Overview of MS-Ready Structures
-------
Nicotine
CN1CCC[C@H]1C1=CN=CC=C1
DTXSID1020930| SN1CXCGAKADSCV
54-11-5 I 162,1157| 0.929| 72
Tox: yes| Expo: yes| Bioassay: yes
OH
LtGEHD: Name, SMILES
DTK5ID | indhlKey Block
CAS | Monoiso. Mass | IorP I Sources
Data on. Toxicity | Exposure If Bioassays
D-Nicotine
CN1CCC(C@@H]1C1=CN=CC=C1
DTXSID00463 5| SNICXCGA KAOSCV
25162-00-9 | 162.11571 0.929] 20
Tox: no| Expo:yes | Bioassay: yes
"\
Benzoic acid, 2-hydroxy-,, compel, with
3-[ (2S}- l-methyfl-2-py rrol idinyI] pyndi me (1:1]
QC(^ 0 )Cl=q Q)C=CC=CI -CN1CCC [C @ H] 1C1 =CN=CC=C1
DTXSID6Q753191 AIBWPBUAKCMKNS
29790-52-11 300,14741 0.929] 6
Tox: no | Expo: yes| Bioassay: r>o
MS-reody
0L-Nicotine
CN1CCCC1C1=CN=CC=C1
DTXSID30481S4 | SNICXCGAKADSCV
22083-74-5 | 162.11571 0.9531 9
Tox: yes | Expo: no | Bioassay: yes
HO
Nicotine hydrochloride
CI.CN 1CCC [C @ H] 1C1=CN=CC=C1
DTXS10602093| HDJBTCAJIMNXEW
2820-51-1 | 198.0924 \ 0.9291 9
Tox: no | Expo: yes| Bioassay: yes
•J
Dl-Nicotine-d3
[2H]C([2 H ]) j [2HJ] NlCCCClCl"CN«CCaCl
DTXSID804426661 SNICXCGAKADSCV
69980-24-11 165.13451 0.9291 1
Tox no | Expo: no I Bioassay: no
foioitniflL
Litace&Tecfinology
Open Science for Identifying "Known Unknown" Chemicals
Emma I.. SchyrrMrtski*" ® and Antony J. Williams4"*®
I
10
-------
MS-Ready Mappings Set
All substances containing com
AEPA
United Slates
Erwron mental Protection
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Down toads
Agency
-CX
senzccaine
DTXSID: DTXSi D80218Od
PubChem; 184
CPDAT: 42
O
C
Almagel A-neo
DTXSi D: DTXSI D60227559
PubChem: 9
CPDAT: 0
MS-Ready Mappings of Benzocaine (Isotopes pre-filtered)
-o
-Q
¦SfsJs.
5
V1-
r
Anesthesine succinate
DTXSi D: DTXSI D60143336
PubChem: 10
CPDAT: 0
Anesthesine oxalate
DTXSI D: DTXSi D20148337
PubChem: 6
CPDAT: 0
O
r
r
AJmaget
DTXSi D: DTXSi D70227560
PubChem: 9
CPDAT: 0
Ethyl 4-aminobenzoate--2,4.6-trinitroph„.
DTXSI D: DTXSi D70787033
PubChem 5
CPDAT: 0
X
Progaron
DTXSI D: DTXSI D20148579
PubChem 5
CPDAT: 0
O
1 -Hexadecyi pyridi n-1 -ium 2- butoxy-N -|...
DTXSI D: DTXSi D50997335
PubChem: 0
CPDAT: 0
-O
r
Benzocaine hydrochloride
DTXSi D: DTXSI D50177812
PubChem: 33
CPDAT: 0
i
10 at 12 chemicals visible
r
Antipyrine mixture with benzocaine
DTXSi D: DTXSi D80212866
PubChem: 9
CPDAT: 0
•m
11
-------
Mass/Formula
Searching
Metadata Ranking
12
-------
AEPA
Advanced Searches
Mass Search
Ufiftod Spates
Ervr-«onrnont#l Protection
Mass Search o
± Mir/Max
Ad duct
Neutral
All Adducts
Chocse adduce from drepdev/r
151.131
Da
T D
Da
Search Q
-------
Advanced Searches
Mass Search -
Uflitod Stnios
Er*»v«onrr>Bnt»l Protecbon
Ab»tcy
Search Results
Searched by Mass: 191.131 +/- 5.0 ppm.
Miiinoxriporant Chamlab ¦
=\ / A.
D€ET
DTXSi D: DTXSi D2021995
CASRN: 134-62-3
TOXCAST: 12/768
Mass Drft 0.000014
0
Benzarrvide, N-per£yf-
DTXSID: DTXSI D20174196
CASRN: 20308-43-4
TOXCAST: -
Phendimetrazirie
DTXSI D: DTXSi D1023447
CASRN: 634-03-7
TOXCAST:-
Mass Diff: 0.000014
p-t-Butylacetanilide
DTXSi'D: DTXSi D80174233
CASRN: 20330-45-4
TOXCAST:-
A
O CHj
N-Butyla-cetanilide
DTXSI D: DTXSI D2042197
CASRN: 91-49-6
TOXCAST:-
Mass Diff: 0.OD0014
Benzaldehyde, 4-(diethyl3mirw)-2-meth.„
DTXSI D: DTXSD4059C41
CASRN: 92-14-8
"TOXCAST: -
Mass Diffr 0.000014
-O
N, N-Dtethylphenyi acetamids
DTXSI D: DTXSi D00179043
CASRN: 2431-96-1
TOXCAST: -
3-(Dimethylannino)-2-methj>1propiopften_.
DTXSI D: DTXSi D60180796
CASRN: 26171-50-6
TOXCAST:-
X
Acetanilide 2'.6'-diethyl-
DTXSiD: DTXSi D90163148
CASRN: 16665-89-7
TOXCAST: -
Mass Diff: 0.000014
X)
I
Azetidine, 1,3-dimethyl-3-(m-metho«yp...
DTXSi D: DTXSi D40173 S60
CASRN: 19832-26-9
TOXCAST:-
Mass Diff: 0.000014
H,C Y
Butyramide, 2-ethyl-2-pheny1-
DTXSiD: DTXSI D60184653
CASRN: 30568-39-9
TOXCAST: -
O
1 -Heptanone, l-£4-pyridyl)-
DTXSJD: DTXSiD40186594
CASRN: 32941-30-3
TOXCAST:-
14
-------
MS-Ready Structures for
Formula Search^
AEPA
U^iled S:ai>i4
Environment
*a«™y
Molecular Formula Search ©
® MS Ready Formula 0 O Exact Formula o
Formula
Please use the format of the following example: C6HSOZ or C6H(8-10)0(0-2)
Search Q,
-------
MS-Ready Mappings
v>
EPA
linitad Slates
Erwwonmontal Protection
A|l«"cy
EXACT Formula: C10H16N2O8: 3 Hits
O MS Ready Formula Q (•) Exact Formula 0
Formula
CTQH16N208
3 of 3 chemi
P I DTXSID X [ PubChem X
o
o
)"A °=
HO N-
-N OH
Ethylenediaminetetraacetic acid
DTXSID: DTXSID6022977
PubChem: 158
CPDAT: 387
N, N'-Ethylenedi-L-aspartic acid
DTXSID: DTXS1D1051S52
PubChem: 25
CPDAT: 8
Di m ethyl 2,7- d initroocta n ed i oate
DTXSID: DTXSID2049S864
PubChem: 5
CPDAT: 0
16
-------
MS-Ready Mappings
AEPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Same Input Formula: C10H16N2O8
MS Ready Formula Search: 125 Chemicals
o
o
o
q
o
o
K -K
A
Trisodi-um etiTyienediarrinetetraacetate
DTXSi De DTXSi D70205 56
PubChem: 33
CPDAT: 32
Y c
Ethylenediaminetetraacetic acid
DTXSi D: OTXS D6022977
PubChem: 158
CPDAT: 387
Ettylenediaminetetr ascetic acid tetrasod...
DTXSi D: DTXSi D3G263 50
PubChem: 57
CPDAT: 1227
Y"fY -
XOs.
Ettylenediaminetetraaceticacid. disodiu...
DTXS Di DTXSi D9027073
PubChem: 56
CPDAT: 1359
Y
V
A
a
v
Ethylensdiamirstetraacetic acid ferric so„.
DTXSi D: DTXSI D5027774
PubChem: 53
CPDAT: 62
Diammon'ium dihydrogen ethylenedlamL.
DTXSi D: DTXSI D9027813
PubChem: 12
CPDAT: 17
O
o
Q
O
o
-v '
Y n-
-
Y A
W1
X
V
r*
Ferrate{1-). [[N,N'-1,2-ethariedi>1bt£[N-[{..
DTXStD: DTXS.'D9027S15
PubChem: 24
CPDAT: 20
Tetraammonfium ethylenediaminetetraac...
DTXSI D: DTXSi D8027820
PubChem: 11
CPDAT: 12
Zincate(2-). [[N,N'-1,2-ethanediy IbisfN
DTXSi D: DTXSi DSD28343
PubChem: 5
CPDAT: 10
EDTA copper sait
DTXSi D: DTXSi D0034564
PubChem: 8
CPDAT: 10
Calcium disodium ethytenediaminetetra._
DTXSfD: DTXSI D2036409
PubChem: 42
CPDAT: 29
fetra potassium ethylenediaminetetraacs
DTXSi D: DTXSI D3036442
PubChem: 25
CPDAT: 36
1
17
-------
Candidate ranking
using metadata
A
MS
i American Society for toss Spectrometry, 2011 J. Ann. Soc. Mass Spectrum. (2012) 23:179-185
COI: 10.1007/313361 -011 -0265-y
RESEARCH ARTICLE
Identification of "Known Unknowns" Utilizing
Accurate Mass Data and ChemSpider
-------
Data Source Ranking of
"known unknowns"
A mass and/or formula search is
for an unknown chemical but it
is a known chemical contained
within a reference database
AEPA
United Slates
Erw*ronrr>ont»l Protection
C14H22N203
266.16304
~
Chemical
Reference
Database
• Most likely candidate chemicals
have the most associated data
sources, most associated
literature articles or both
—* CAmenean Society tor Mass Spectromofry. 2011 J. Am Soc Mass Soeetrom (2012) 23179 IB
|K1 fma\ DO
HSI
RESEARCH ARTICLE
Identification of "Known Unknowns" Utilizing
Accurate Mass Data and ChemSpider
James L. Little,1 Antony J. Williams,2 Alexey Pshenichnov 2 Valery Tkachenko2
1 Kaxtman < heimcal Company, Kings port, TN 37662, USA
"ChemSpider. Royal Society of Chemisuy. Cambridge, LEK
o
Sorted candidate
structures
-------
AEPA
Uniled Spates
Ervr-'onrnont#! Protection
*a««c«r
• Chosen dashboard metadata to rank candidates
- Associated data sources
• Lists in the underlying database (more about lists later)
• Associated data sources in PubChem
• Specific source types (e.g. water, surfactants, pesticides)
- Number of associated literature articles (Pubmed)
- Chemicals in the environment - the number of
products/categories containing the chemical is an
important source of data (from CPDat database)
Dashboard Metadata for Ranking
20
-------
Comparing Search Performance
«r/EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Anal Bioanal Chcm (2017) 409:1729-1735
DQI 10.l007/s00216-016-0139-z
m
CrossMark
RAPID COMMUNICATION
Identifying known unknowns using the US EPA's CompTox
Chemistry Dashboard
Andrew D. McEachran1 • Jon R. Sobus2 • Antony J. Williams3
When dashboard contained 720k chemicals
Only 3% of ChemSpider size
What was the comparison in performance?
21
-------
SAME dataset for comparison
v>
EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Compound class Number in class Average rank Number of compounds in each
position rank-ordered
#1
#2
#3
#4
#5+
Pharmaceutical drug
72
1.4
55
9
6
2
Industrial chemicals
42
5,5
28
6
3
5
Personal care products
8
6 ,1
3
1
4
fJ^AQTLY THE 3AM E; DATASET
erfruorochemieals 6 12 5 i
Pesticides
12
2.3
6
2
3
I
Veterinary drugs
3
1.3
2
1
Dyes
2
1.0
->
Jmt
Food product/natural compounds
4
3,8
2
1 1
Illicit drugs
2
2.0
1
1
Misc. molecules
3 *
1.3
2
1
22
-------
How did performance compare?
v>EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Summary statistics and rank-ordered position in the CompTox Chemistry Dashboard and
ChemSpider of the 89 compound subset from the Little et al. [7] study
Average rank Number in each position rank-ordered
(±SD)
#1
#2
#3
#4
#5+
Mass-based Dashboard 1.2 ±0.7
77* 5 3 3
ChemSpider 2.2 ± 6.ib
68 8 7 1 5
Formula-based Dashboard 1.1 ± 0.4
78a 8 2
ChemSpider 1.3 ±1.0
77 8 2 1 2
*One chemical (tephrosin) not present in the Dashboard
For the same 162 chemicals, Dashboard
outperforms ChemSpider for both Mass
and Formula Ranking 23
-------
Data Quality is important
AEPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Data quality in free web-based databases!
ELSEVIER
Drug Discovery Today
Volume 17, Issues 13-14, July 2012, Pages 685-701
^ -
^ Review
Keynote
Towards a gold standard:
quality in public domain
»v'
Drug Discovery Today
Volume 16, Issues 17-18, September 2011, Psges 747-750
Lwi.,_. r taOMBV
TODAY
Editorial
data^asps and arvnrnarhp*
tlie Machines first, humans second: on the importance
of algorithmic interpretation of open chemistry
https://d< data
Antony J.
0 Show l
Alex M Clark iQ, Antony J Williams and Sean Ekins
Journal of Chemin form sties 2015 7:9
https://doi.ora/10.1186/s13321 -015-0057-7 © Clark et al.; licensee Springer 2015
Received: 24 November 2014 Accepted: 23 February 2015 Published: 22 March 2015
and content
r
-------
Will the correct Microcystin LR Stand Up?
ChemSpider Skeleton Search
AEPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Matches any text strings used to describe a molecule.
ZYZCGGRZINLQBL
Systematic iVarne. Synonym Trade Name- Registry Number SMILES, tnGbi or CSID Q
FILTER
Search Hits Limit:
100
Found 9 results
Search term: ZYZCGGRZINLQBL (Found by InChlKey (skeleton match))
• • •
• • *
Cyanoginos n
15-0-
RDarninQmethvlereiaTiinolcropvPr-S-
sobut/l-f8H;6-methox,^-3,5-dimeti"yi-7-
¦I
b
MCYST-LR
l5R.8S.11R 125. 15S. 1SS. 19S.22R)-15-
¦ S-Carbaroimic amidopropy i-S-isob-tvl-
18-f!'1 E.5S,8S>-6-methDyvj-3,5-cinnethvl-
1 5H'3-Carfeamimic amidopropyl'i-S-
iso-Puty-13-1"; 1 E.3E'i-6-roethoxy-3.5-
dimethvl-7-pherv-1.3-hecKac en-1-
¦m
fSR.SR. 11R. T2S. 15S. 1 S5.22R !-15-f3-
Cart)ami?rtdarniQD[}'PPvn^8-isQtHJty'i'-1S-
'i:lE.3E.5R.6Rj-6-methoxv-3.5-dimethvl-
(5R.8S. 11R.12S.155.18R. 19S.22R115-
; 3-Ca/ba^ nridamidPprpcfl'IVB-isQbLitvi-
tS-rn E.3E.55 JSV9-metfiaw-3.5-
Damino-M-(3-
ifSR. as, 11R. 12S. 155. 1SS. 195,22Rk 11.2:
d i C3 rfc'D XV'-S H SOP UtV i -1S-
(5R.SS. 155i-15-,r3-
riDamiromethyleTe)aminQlprDDvl'!-8-
:i sofautyl-18-f f 1E. 3E, 5S.6S l-6-meihoxv-
25
-------
Comparing ChemSpider Structures
v>
EPA
Ufiiiod S'aios
Erwwonmont#! Protection
A|l«"cy
HN-W-
NH
ChemSpiderlD
Standard InChlKey Stereolayer
WIKIPEDIA
t28-,29-,30-J31+#34-,35-,36+,37+,38-,40+
CompTox
t28-,29-,30-,31+y34-,35-,36+,37+,38-,40+
4941647
t28-,29-,30-,31+l34-,35-,36+,37+,38-,40+
393078
t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+
57618348
t28-J,29-/30-,31+J,34-,35-#36+/37-jr38-J40+
29342071
t28-,29-,30-jr31+,34+,35-/36-i-f37-,38-f40+
7987594
t28-,29?,30?,31+,34?,35-,36?,37-,38-,40?
22900854
t28-,29?#30+,31-,34+,35+,36-,37-,38-,40-
19692240
NONE
2831283
NONE
-------
Batch Sea
mass and formula
27
-------
Batch Searching
v>EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Singleton searches are useful but we work
with thousands of masses and formulae!
• Typical questions
- What is the list of chemicals for the formula CxHyOz
- What is the list of chemicals for a mass +/- error
- Can I get chemical lists in Excel files? In SDF files?
- Can I include properties in the download file?
28
-------
Batch Searching Formula/Mass
v>
EPA
LTniiod S'aios
Erwwonmont#! Protection
A|l«"cy
Step 1
Step 2
Batch Search©
Step 3 Step 4
Step 5
Step 6
Please enter one identifier per line
Step Five: Choose Data Fields to Download
Select Input Type(s)
1 Identifiers
J Chemical Name ©
~ CASRN ©
~ InChlKey©
~ DSSTox Substance ID ©
U DSSTox Compound ID ©
InChlKey Skeleton ©
ppm
Enter Identifiers to Search (searches should be limited tc <5000 identifier;
41.0265
56.02621
53.0265
58.041 s|
93.0578
113.9639
151.3754
69.9377
77.9872
~ MS-Ready Formula(e) ^his search is based on what we refer to as "Mass Spec (MS) Ready" structures. All chemicals
C J Exact Formu a(e) © within the database are treated in a manner such that all are desalted, mixtures are separated,
j I, . ^ ^ _ and stereochemistry is removed as Mass Spectrometry detects the major components of a salt
TJor mixture and is insensitive to stereochemistry. As an example, a search for the monoisotopic
Display All Chemimass of phenol will return phenol, sodium phenolate and calcium phenoxide. See the
publication for more details: https://doi.org/10.1186/s13321-018-0299-2.
29
-------
Searching b<
Formula (oh
atches using MS-Ready
mass) searching
A
B
c
D
E
F
G
r
INPUT
DTXSID
CASRN
PREFERRED NAME
MOL FORMULA
MONOISOTOPIC MASS
DATA SOURCES
2
C14H22N203
DTXSID2022628
29122-68-7
Atenolol
C14H22N203
"266 163042576
r46
3
C14H22N203
DTXSID0021179
6673-35-4
Practolol
C14H22N203
"266.163042576
"32
4
C14H22N203
DTXSID4048854
841-73-6
Bucolome
C14H22N203
"266 163042576
"20
5
C14H22N203
DTXSID1045407
13171-25-0
Trimetazidine dihydrochloride
C14H24CI2N203
"338 116398
"19
6
C14H22N203
DTXSID0045753
56715-13-0
R-(+}-Atenolol
C14H22N203
"266.163042576
"19
7
C14H22N203
DTXSID2048531
5011-34-7
Trimetazidine
C14H22N203
"266.163042576
"14
8
C14H22N203
DTXSID 10239405
93379-54-5
Esatenolol
C14H22N203
"266.163042576
"12
9
C14H22N203
DTXSID50200634
52662-27-8
N-(2-Diethylaminoethyl)-2-(4-hydroxyphenoxy)acetamide
C14H22N203
"266.163042576
7
10
C14H22N203
DTXSID4020111
5170640-2
dl-Atenolol hydrochloride
C14H23CIN203
"302.1397203
"6
11
C14H22N203
DTXSID1068693
51963-82-7
Benzenamine. 2.5-diethoxv4-f4-morDholinYl}-
C14H22N203
"266.163042576
"5
12
C18H34N206S
DTXSID3023215
154-21-2
Lincomycin
C18H34N206S
"406.213757997
"35
13
C18H34N206S
DTXSID7047803
859-18-7
Lincomycin hydrochloride
C18H35CIN206S
"442.1904357
"22
14
C18H34N206S
DTXSID20849438
1398534-62-7
PUBCHEM 71432748
C18H35CIN206S
"442.1904357
"1
15
C10H12N2O
DTXSID1047576
486-56-6
Cotinine
C10H12N2O
'176.094963014
'40
16
C10H12N2O
DTXSID8075330
50-67-9
Serotonin
C10H12N2O
"176.094963014
"22
17
C10H12N2O
DTXSID8044412
2654-57-1
4-Methyl-1-phenylpyrazolidin-3-one
C10H12N2O
"176.094963014
"18
18
C10H12N2O
DTXSID80165186
153-98-0
Serotonin hydrochloride
C10H13CIN2O
"212.0716407
"11
19
C10H12N2O
DTXSID2048870
29493-774
(4R,5S)4-methyl-5-phenyl4,5-dihydro-1„3-oxazol-2-amine
C10H12N2O
"176.094963014
"10
20
C10H12N2O
DTXSID10196105
443-31-2
6-Hy d roxyt rypt a m i n e
C10H12N2O
"176 094963014
"9
21
C10H12N2O
DTXSID90185693
31822-84-1
1,4,5,6-T etrahyd ro-5-ph enoxypiyri mid i n e
C10H12N2O
"176.094963014
f
22
C10H12N2O
DTKSID40178777
2403-66-9
2-Benzimidazolepropanol
C10H12N2O
"176.094963014
7
23
C10H12N2O
DTXSID80157026
13140-86-8
N-Cyc I o pro pyl-N'-ph eny I u re a
C10H12N2O
"176.094963014
%
24
C10H12N2O
DTXSID30205607
570-14-9
4 -H vd roxvt r\rpt a m i n e
C10H12N2O
"176 094963014
"6
25
C14H18N403
DTXSID5023900
17804-35-2
Benomyl
C14H18N403
"290.137890456
"68
26
C14H18N403
DTXSID3023712
738-70-5
Trimethoprim
C14H18N403
"290.137890456
"51
27
C14H18N403
DTXSID40209671
60834-30-2
Trimethoprim hydrochloride
C14H19CIN403
"326.1145682
"8
28
C14H18W403
DTXSID70204210
55687-49-5
Benzenemethanol, 4-((24-diamino-5-pyrimidinyl)methyl)-2
C14H18N403
"290.137890456
29
C14H18N403
DTXSID20152671
120075-57-2
6-Methoxy4-(3-(N.N-dimethylamino)propylamino)-5 ,8-quini
C14H18N403
"290 137890456
"4
30
C14H18N403
DTXSID30213742
63931-79-3
1H-1,24-Benzotriazepine-3-carboxylic acid, 4.5-dihydro4-
C14H18N403
"290 137890456
"3
31
C14H18N403
DTXSID30219608
69449-07-6
2,4-Pyrimidinediamine, 5-((3,4.5-trimethoxyphenyl)methyl)-
C14H20N4O4
"308 14845514
"3
32
C14H18N403
DTXSID20241155
94232-27-6
L-Aspartic acid, compound with 5-((3,4.5-trimethoxypheny
C18H25N507
"423.175398165
"3
33
C14H18N403
DTXSID80241156
94232-28-7
L-Glutamic acid, compound with 5-((3,4,5-trimethoxyphen^
C19H27N507
"437.191048229
"3
34
C14H18N403
DTXSID20143781
101204-93-7
1H-Pvrido(2,3-e}-14-diazeDine-2,3,5-trione. 4-(2-(diethvlan
C14H18N403
"290.137890456
"3
35
C12H11N7
DTXSID6021373
396-01-0
Triamterene
C12H11N7
"253 107593382
F52
36
C12H11N7
DTXSID00204465
5587-93-9
Ampyrimine
C12H11N7
"253 107593382
7
37
C12H11N7
DTXSID5064621
7300-26-7
Benzenamine, 4-azido-N-(4-azidophenyl)-
C12H9N7
"251.091943318
"4
38
C12H11N7
DTXSID00848025
90293-82-6
Sulfuric acid-6-phenylpteridine-2,4,7-triamine (1/1)
C12H13N704S
"351.074973101
"1
39
C12H11N7
DTXSID50575293
92310-83-3
f 1 E>-N-Phenvl-1,2-bisf1 H-1,2,4-triazol-1 -vl'iethan-1 -imine
C12H11N7
"253 107593382
"1
41
C8H9N02
DTXSID2020006
103-90-2
Acetaminophen
C8H9N02
"151.063328534
75
A 1
-------
Chemical Lists
31
-------
Chemical Lists
Home Advanced Search Batch Search lists v Predictions Downloads
v>
EPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Li=t= of Chemicals
Li =t of Assays
b
nic
i Download
Columns
masg
Ci Copy Filtered Lists URL
List Acronym '
List Name *
Last Updated *
Number of Chemicals *
List Description '
HDXEXCH
MASSPECDB: Hydrogen
Deuterium Exchange Standard
Set - Under HDX Conditions
201S-11-07
592
Observed species {deuterated and undeuterated) from the HDXNOEX list
under hydrogen deuterium exchange conditions (Ruttkies, Schymanski et
al. in prep.)
HDXNOEX
MASSPECDB: Hydrogen
Deuterium Exchange Standard
Set - No Exchange
2018-11-07
765
Environmental standard set used to investigate hydrogen deuterium
exchange in small molecule high resolution mass spectrometry (Ruttkies,
Schymanski et al. in prep.)
MASSBANKEUSP
MASSPECDB: MassBank.EU
Collection: Special Cases
2017-07-16
263
The MassBank.EU list contains curated chemicals (Scbymanski/Williams)
associated with the literature/tentative/unknown/Sl spectra available on
MassBank-EU that are not available as part of the full MassBank
collection of reference standard spectra.
MASSBANKREF
MASSPECDB: MassBank
Reference Spectra Collection
2017-07-13
1267
This MassBank list contains chemicals associated with the full MassBank
collection of reference standard spectra available on MassBank.EU,
MassBankJP and MassBank of North America as well as the Open. Data
collection, curated by Williams/Schymanski.
MYCOTOXINS
MASSPECDB: Mycotoxins from
MassBanlcEU
2017-08-02
88
This is a set of mycotoxins, initiated by the contribution of spectra of 90
mycotoxins to MassBank.EU by Justin Renaud and colleagues from
Agriculture and Agri-Food Canada, Government of Canada
-------
EPAHFR: Hydraulic Fracturing
v>
EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
WATER|EPA; Chemicals associated with hydraulic fracturing
Q Search EPAHFR Chemicals
! Identifier substring search
List Details
Description: Chemicals used in hydraulic fracturing fluids and/or identified in produced water from 2005-2013, corresponding to chemicals listed in Appendix H of
EPA's Hydraulic Fracking Drinking Water Assessment Final Report (Dec 2016). Citation: U.S. EPA, Hydraulic Fracturing for Oil and Gas: Impacts from the Hydraulic
Fracturing Water Cycle on Drinking Water Resources in the United States (Final Report). U.S. Environmental Protection Agency, Washington, D.C. EPA/600/R-16/236F,
2016. https://www.epa.aov/hfstudv
"Note that Appendix H chemical listings in Tables H-2 and H-4 were mapped to current DSSTox content, which has undergone additional curation since the publication
of the original EPA HF Report (Dec 2016). In the few cases where a Chemical Name and CASRN from the original report map to distinct substances (as of Jan 2018),
both were included in the current EPAHFR chemical listing for completeness; additionally, 34 previously unmapped chemicals in Table H-5 are now registered in
DSSTox (all but 2 assigned CASRN) and, thus, have been added to the current EPAHFR listing.
Number of Chemicals: 1640
0
Alkj/lbenzenesulfcc-ste, lirvear
DTXSID: DTXSID3G20G41
PubChem: 0
CPOAT: 83
Nh4
Ammonium chloride
DTXSID; DTXSID0G2OG7?
PubChem: 82
CPDAT: 260
()
h7n
V
~v°
NH, KM,
Diammonium citrate
DTXSID: DTXSIDS020079
PubChem: 19
CPDAT: 18
N*4,
Ammonium hydroxide
DTXSID: DTXSID4020G8D
PubChem: 83
CPDAT: 857
33
-------
PF AS lists of Chemicals
v>
EPA
linitad Slates
Erwwonmontal Protection
Aa«*wy
Select List
i Download
Columns
PFAS
Cj Copy Filtered Lists URL
List Acronym
List Name '
Last Updated *
Number of Chemicals '
List Description "
EPAPFAS75S1
PFAS|EPA: Ust of 75 Test
Samples (Set 1)
2018-06-29
74
PFAS list corresponds to 75 samples (Set 1) submitted for initial testing screens
conducted by EPA researchers in collaboration with researchers at the National
Toxicology Program.
EPAPFAS75S2
PFAS|EPA: List of 75 Test
Samples (Set 2)
2019-02-21
75
PFAS list corresponds to a second set of 75 samples (Set 2} submitted for testing
screens conducted by EPA researchers in collaboration with researchers at the
National Toxicology Program.
EPAPFASCAT
PFAS|£PA Structure-
based Categories
2018-06-29
64
List of registered DSSTox 'category substances"' representing PFAS categories
created using ChemAxon's Markush structure-based query representations.
EPAPFASINSOL
PFAS|EPA: Chemical
inventory Insoluble in
DMSO
2018-06-29
43
PFAS chemicals included in EPA's expanded ToxCast chemical inventory found to
be insoluble in DMSO above 5mM.
EPAPFASINV
PFAS|EPA: ToxCast
Chemical Inventory
2018-06-29
430
PFAS chemicals included in EPA's expanded ToxCast chemical inventory and
available for testing.
EPAPFASRL
PFAS|EPA: Cross-Agency
Research List
2017-11-16
199
EPAPFASRL is a manually curated listing of mainly straight-chain and branched
PFAS (Per- & Poly-fluorinated alkyl substances) compiled from various internal,
literature and public sources by EPA researchers and program office
representatives,
PFASKEMI
PFAS: List from the
Swedish Chemicals
Agency (KEMl) Report
2017-02-09
2416
Perfluorinated substances from a Swedish Chemicals Agency (KEMI) Report on
the occurrence and use of highly fluorinated substances.
PFASMASTER
PFAS Master List of PFAS
Substances
2018-07-26
5061
PFASMASTER is a consolidated list of PFAS substances spanning and bounded by
the below lists of current interest to researchers and regulators worldwide.
PFASOECD
PFAS: Listed in OECD
Global Database
2018-05-16
4729
OECD released a New Comprehensive Global Database of Per- and
Polyfluoroalkyl Substances, (PFASs) listing more than 4700 new PFAS
PFASTRIER
PFAS Community-
Compiled List (Trier et al.,
2015)
2017-07-16
597
PFASTRIER community-compiled public listing of PFAS (Trier et al, 2015)
-------
Research in
Progress
-------
Predicted Mass Spectra
http://cfmid.wishartlab.com/
AEPA
United Slates
Erw*ronrr>ont»l Protection
MM
1
OCFM-ID
if Utilities* Help Data Publications Contact Us
CFM-ID
Competitive Fragmentation Modeling for Metabolite Identification
February 2015, Volume 11. issue 1. pp 98-110 | Cite as
Competitive fragmentation modeling of ESI-MS/MS
spectra for putative metabolite identification
Authors and affiliations
Felicity Allen Q, Russ Greiner, David Wishart
MS/MS spectra prediction for ESI+, ESI-, and El
Predictions generated and stored for >800,000
structures, to be accessible via Dashboard
70-
100-
30-
10-
100 110 120 130 140 150 160 170 ISO 190 200 210 220 230 240 250 260 270
DTXCID00916157
-------
Search Expt. vs. Predicted Spectra
AEPA
United Slates
Erw*ronrr>ont»l Protection
Agency
AEPA
United States
Environmental Protection Home Advanced Search Batch Search Lists
Agency
Predictions Downloads
Mass Search
Mir.'Max
321.136493473
Da
Non Target Analysis Prototype
0.0000002
Da ppm
I
Molecular Formula Search
Molecular Formula
Mass or Formula must be entered before searching spectrum
Ionization Type
ESI+ ~
ssi-
'S pectra Input
Single Energy
Multiple
304.1332052 11.6199475
198.0913404 7.3C6439S99
123.0440550 6.538348292
196.0756904 5.2GB463115
216.1019051 4.70046197S
Peak Match Window:
C.02
Da
ppm
Ssarch
A
-------
Search Expt. vs. Predicted
SEPA
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
Agency
Spectra Inpu
Chemical Structure ID
DTXCID101048191
DTXCID101181567
Peak Match
DTXCID50879086
If
304.1332052 11.81
182.0913404 7.30!
123.0440559 6.531
196.0758904 5.26!
216.1019051 4.70I
Search
TSV CSV Excel
Chemical Structure ID
DTXCID101D4S1B1
DTXCID101181567
DTXCI D5087&0S6
DTXGICeD&BS34e
DTXCID00830&00
DTXCID1O071176
DTXCID60301242
DTXC ID40703048
DTXC I D&034&&82
DTXCID1O316S40
Showing 1 to 10 of 3S entries
DTXCI D60686349
DTX CI C 00830900
DTX CtD 10971176
DTXCI D60301242
DTXCID40703043
DTXC ID 60349982
DTXCID10316649
Score (10eV)
0.22
0.19
0.17
0.14
0.13
0.12
0.12
0.11
0.11
0.09
of Scores
I
2 3 4 Next
-------
Spectral Viewer Comparison
Uflitod Stnios
Er*»v«onrr>Bnt»l Protecbon
DTXCID50&79086 ES1+
IlXN
md-
iio-
70
1
ffy
£
»
.3
40-
a£
JO
30
10-
id
ion-*
«¦
80
TO-
:?
£
GO
k
'O-
¥
¦a
««¦
:*>
20-
10-
cJ
IDO-f
00-
HO
70-
f
n>-
X
7
SO
s
40
*•-
20
lO
[Input 1|
< >
lio 13> 15j i«i t» i« lui' JSi 311 iL x»' s:u j5o
3! 3D w ai—21!—SJ—'12—ML
HH2I7O35SJ07
Ofc"
~~¥ W Jo *S"""sn "Jb"" ST Tie IS IB" fl# tfir'TK T^5~Jifc "lis sJo iki jis sto ilo' jJo iio 35
k"W~w
< >
sST jio
jSct>n*: 0.4 j |13 pr-iLks matchi'30 inpulj
"jfc" ' W " sb m hi ' iki ' « i.43
|nii29
I3
(C>.4."i
(0,16 |nri29
|3
\:>A5
|0.16 |OJ029
39
-------
Prototype Development
v>
EPA
linitad Slates
Erwwonmontal Protection
Aa«"cy
A
C>
[ ]
I
AADashboard
atrazine
; q: |iaa t| liA* • V « j %
o o o
n
OOOADOO
Select properties to predict
T.E.S.T. E3 OPERA Search
® Exact
® Substructure
Search result
N-^
<' N
N
J Show ~ Isotopically Labeled CI Charged u Salts or Mixtures Sort similarity
N~N
NH;>
N'N N~N A
Jo 'J X- 1) N " N HjN^' ¦N
h2n n h3c n y -A
0.62 0.57 N N&7
nh2
N^N
N-k H3C n'"cH3
CH3
NHj
0.57
JL M N'N
£ | N N CH3
0.53 0.53 0.53
OH
N-S
HO-<' N
N-<
%
F
N^N
N - N
CI ^ n'"1 CI
CI
.X.
Br
N"N II X N - N „*¦„
N -N II .1 N - N HjC^X-,U HLfcJ.
A -x Br N Br A- 'A h N
Cl N „r Bf N Bnrr
0.5 0.5 0.5
«r°»
HCjl'nijXll H3C-0X~N
N ' N
•J
0.47
,.x..
H>NTjJ-"NXMM, | | lt» » (»
N - N »- »
^ ri JL- J h'Sj t* m
U--^N ch5
0.42
0.42
0.42
0.4
0.4
0.4
c/3*3
h*Sh
HIT013 'Sj-CHi
N*^N HhC N-^ »
¦"tf-v v»V "X'-X
0.4 0.4 0.4 0.4 0.4 0.4 0.4 0.4
*r0H
N^N
0.4
J1
^ViJ
FN CI
ni
ah
0.4
N - N^\
T
N - N
N ~ N-N.
0.38
Search result
Show y isotopically Labelec
m
^ HsC NHz
N - N >rN N N JL
N. '^Nn? Jo 4 N-N
H >~N HjN N CI Hc^m'ANH
h2n hs n
0.38 0.38 0.38 0.38
vA«
0.38 0.38
40
-------
Conclusion
AEPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Dashboard access to data for ~875,000 chemicals
MS-Ready data facilitates structure identification
Related metadata facilitates candidate ranking
Relationship mappings and
chemical lists of great utility
%
Dashboard and contents
are one part of the solution
New developments in
progress, especially API
development, will be very
enabling...
EPA's OompTox
Qhern'cals Dashb°ard
- — Chemistry Dashboard ^
r| List...n |Qfftcr u:fr (User Interactions)
' —: —I
w L jtactor Aggregated Public Data
| |Urt4 :
* /'
r
#
I List 3
Consumer Products & Categories,
Functional Use Data
CPpat
ToxValDB Summarized In Vivo Data
a List 2
List 1
O Qj
s >
o DSSTox
-j o
u a I Chemistry Core
InVitroDB In Vitro Assay Data (ToxCast, Tox21)
I
ChemProp Experimental &
Predicted Property Data
J>ubstar>ce^ .. <
Names,
'¦^N^n'cal 5trucWe%
Models
Documen tat ion for
Predictive Models
-------
Acknowledgements
v>EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
IT Development team - especially Jeff
Edwards and Jeremy Dunne
Chris Grulke for the ChemReg system
Andrew McEachran (now at Agilent)
The curation team focused on data quality
42
-------
Antony Williams
US EPA Office of Research and Development
Center for Computational Toxicology and Exposure
EMAIL: Williams.Antonv@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
43
------- |