EPA's CompTox Chemicals Dashboard, a tool
with information on -900,000 chemicals
Antony Williams
Center for Computational Toxicology and Exposure, US-EPA, RTP, NC
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
CREEC
April 2020
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CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard
SEPAs
A EPA
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BASIC Search
A EPA
U'nitod S:aie4
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A|je«cy
Chemicals
Product/Use Categories Assay/Gene
Q, Bisphenol
Bisphenol A
DTXSID702Q182
b
Bisphenol A bis(2-hydroxyetfyl ether] diacrylate
DTXSIDS&5699-
Bispherol A b;s(2-hydroxyethyl ether) dirrethacrylate
DTXSIDf066992
Bisphero A bis(2-hydroxypropyl) ether
DTXS!D80S-\592
Bispheno A carbonate polyrrer
DTXSID602784Q
Bisphero Ati;glyc'dy ether
D1XSID6024624
Bisphero Agiycidyl methacrylate
DTXSID7Q44&41
2
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Detailed Chemical Pages
*>EPA
U "nicd S:al
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Properties, Fate and
Bisphenol A
80-05-7 I DTXSID7020182
Searched by DSSTox Substance Id.
Summary
Ai Download w Columns v
Property * Experimental average Predicted average
LogKow: Octanol-Water 3,32(1) 3,30
Melting Point 155(7) 140
Boiling Point 200 (1) 360
Water Solubility 8,55e-4(3) 8.78e-4
Vapor Pressure - 6.83e-7
Flash Point - 190
Surface Tension | - 46.0
Index of Refraction - 1.60
Molar Refractivity | - 68.2
Summary
" Experimental median " Predicted median
3.39
156 144
355
5.26e-4 7.56e-4
1.51e-7
190
4
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Properties, Fate and Transport
e.g. Solubility —
v»EFA
Ufiitod S-aioi
Eiiwircinriwnfcri Protection
Agency
j. Download Experimental Data ~
Source
~
~
Result
A.
~
PhysPropNCCT
5.26e-4
Tetko et al. J. Chem. Inf. and Comp. Sci. 41.6 (2001): 1488-1493
1.51e-3
Kovdienko, et. al. Molecular informatics 29.5 (2010): 394-406.
5.25e-4
Source »
Result *
Calculation Details
EPISUITE
7.56e-4
Not Available
NICEATM
1.31e-3
Not Available
TEST
1.24e-B
TEST Report
OPERA
5.44e-4
OPERA Model Report [Inside AD]
OPERA2
5.35e-4
Not Available
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Properties, Fate arid Transport
e.g. log P
A EPA
U"nicd
Ewonmont*! Protection
A|je«cy
0
Q
/ f
HO
\
OH
Predicted value: 3.35
Global applicability domain: | Inside|
Local applicability domain index: 0.877
Confidence level: 0.748
Model Performance
QMRF
LogP data
Weighted KNN model
5-fold CV (75%)
Training (75%)
Test (25%)
Q2
RMSE
R2
RMSE
R2
RMSE
0.850
0.690
0.860
0.670
0.860
0.780
od.epa.qov/dashboard/advanced search/index
6
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Sources of Exposure to Chemicals
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
kl Agency
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Bisphenol A
80-05-7 | DTXSID7020182
Searched by DSSTox Substance Id.
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
Product and Use Categories (PUCs) Q
JL Download ~
Columns ~ 10 v
ENV. FATE/TRANSPORT
Product or Use Categorization »
Categorization type ~
Number of Unique Products v
HAZARD
manufacturing, metals
CPCat Cassette
17
~ ADME
adhesive
CPCat Cassette
17
~ EXPOSURE
CPCat Cassette
16
CPCat Cassette
12
PRODUCT & USE CATEGORIES
CPCat Cassette
11
CPCat Cassette
8
CPCat Cassette
8
UntMIUAL VVEI^n I rKAL-1 IUIN
CPCat Cassette
8
CPCat Cassette
7
CHEMICAL FUNCTIONAL USE
CPCat Cassette
6
TOXICS RELEASE INVENTORY « < Q 2 3 * 5 6 7 a 9 10 > »> Last
MONITORING DATA
EXPOSURE PREDICTIONS
PRODUCTION VOLUME
7
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Identifiers to Support Searches
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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
General
80-05-7 | DTXSID7020182
Searched by Approved Name.
Toxicology
' !• EPA Substance Registry Service
Household Products Database
Chemical Entities of Biological Interest
(ChEBl)
PubChem
IS Chemspider
' ^1 CPCat
DrugBank
HMDS
W Wikipedia
Q MSDS .ookup
ChEMBL
Q Cbemicai Vendors
'¦£ CalEPA Office of Environmental Health
Hazard Assessment
D NiOSH Chemical 5afety Cards
to ToxPlanet
n ACS Reagent Chemicals
W Wikidata
~ CbemHat Hazards and Alternatives TocJbox
^ Wolfram Alpha
* ScrubChem
©actor
DrugPc-rtal
CJ CCRIS
' *1 ChemView
0 LTD
¦*8 eChemPorcal
H Gene-Tox
H HSDB
' *' ToxCast Dashboard 2
~ LactMed
a International Toxicity Estimates for Risk
& ATSDR Toxic Substances Portal
& Superfund Chemical Data matrix
J NIOSH IDLH Values
'•'AObSPDFSeport
a* Toxics Release Inventory
CREST
— National Air Toxics Assessment
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United S:ale4
Env-'onmont*! Protection
A|je«cy
Publications
Mjcxlirs
B Environmental Health Perspectives
Q' NIEHS
D National Toxicology -'rogram
G Google Books
G Google Scholar
^ Google Patents
l* 3PRTVWEB
-'ubM ed
">.* 1 RIS Assessments
EPA HERO
23 NIOSH Skin Notation Profiles
29 NIOSH Pocket Guide
a RSC Publications
^ BioCaddie DataMed
€5 Springer Materials
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Regulations.gov
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Analytical
Prediction
& FOR-IDENT O 2D NMR HSQC/HMBC Prediction
A NEMI: National Environmental Methods ndex Carbon-13> NMR Prediction
¦ RSC Analytical Abstracts
& Tox21 Analytical Data
M MONA: MassBank North America
^ mzCloud
^ N ST IR Spectrum
Msr M ST MS Spectrum
*5 Proton NMR Prediction
ChemRXP Predictor
6 LSERD
9
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Analytica
a RSC Analytical Abstracts
Tox21 Analytical Data
M MONA: MassBank North America
^ mzCloud
NBrNIST IR Spectrum
NErNIST MS Spectrum
' I MassBank
^ NEMI: National Environmental Methods
Index
NGrNIST Antoine Constants
IR Spectra on PubChem
NErNIST Kovats Index values
v»EFA
Ltaiiod S-aioi
Eiiwircinriwnfcri Protection
Agency
10
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NIST WebBook
https://webbook.nist.gov/chemi
Analytical
0 FOR-IDENT
^ NEMI: National Environmental
Methods Index
RSC Analytical Abstracts
^ Tox21 Analytical Data
M MONA: MassBank North
America
*-^mzOoud
NErNIST IR Spectrum
NErNlST MS Spectrum
Spectrum
11
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MassBank of North America
https://mona.fiehnlab.ucdavis.e
Analytical
& FOR-IDENT
• NEMI: National Environmental
Methods Index
IS
MoNA - MassBank of North America IM Spectra ~ fit Downloads A Upload 6 Help w
0
RSC Analytical Abstracts
3 Tox21 Analytical Data
m MONA: MassBank North
America
^ mzCIoud
Nl5r NISI ]R Spectrum
Nl5r N1ST MS Spectrum
Display Generated Query
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
>=/ERA
Ltaiiod S-aioi
Env-*onrnisnt#l Protection
Agency
Score: ~ ~ ~ ~ ~
LTQ Orbitrap XL Hiermo Sc...
LC-Esi-nrr
MS2
ESI
30 % (nominal)
14.0 min
229.1223
[M+HJ+
positive
EA016309
0 Display Full Record
12
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Batch
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Aggregate data for a list of chemicals
*>EPA
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I Trends in Environmental Analytical iyeac
15S- Chemistry
ELSEVIER
Volume 20, October 2018., e00059
Opioid occurrence in environmental
water samples—A review
Marina Celia Campos-Marias af Imma Ferrer b A E.Michael Thurnnan D, Ana Aguera 3
E Show more
https://doi.Org/10.1016/j.teac.2018.e00059
Get rights and content
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Batch Search Names
A EPA
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O Monoisotopic Mass 0
<3> Display All Chemicals
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Buprenorphine
Codeine
Dextromethorphan
Dihydrocodeine
Dihydromorphine
Ethylmorphine
Fentanyl
Heroin
Hydrocodone
Hydromorphone
Input
FOUND BY
DTXSID
Buprenorphine
Approved Name
DTXSID20227Q5
Codeine
Approved Name
DTXSID2020341
Dextromethorphan
Approved Name
DTXSID3Q22908
Dihydrocodeine
Approved Name
DTXSID5022936
Dihydromorphine
Approved Name
DTXSID7Q489Q8
Ethylmorphine
Approved Name
DTXSID 1046760
Fentanyl
Approved Name
DTXSID9023049
Heroin
Synonym
DTXSID6046761
Hydrocodone
Approved Name
DTXSID8Q23131
Hydromorphone
Approved Name
DTXSID8023133
Ketamine
Approved Name
DTXSID8023187
Meperidine
Approved Name
DTXSID9023253
Methadone
Approved Name
DTXSID7023273
Morphine
Approved Name
DTXSID9023336
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Add Other Data of Interest
AEPA
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Chemical Identifiers
y DTXSID©
v Chemical Name o
U DTXCID O
CAS-RM 0
^ I nChltCey o
1 IUPAC Name©
Structures
Mol File O
SMILES 0
1 InChl String 0
* MS-Ready SMILES©
QSAR-Ready SMILES ©
Intrinsic And Predicted Properties
Molecular Formula ©
Average Mass 0
^ Monoisotopic Mass ©
TEST Model Predictions 0
OPERA Model Predictions 0
INPUT
DTXSID
CASRN
MOLECULAR F<
MONOISOTOPIC
MS READY SMI
Buprenorph
DTXSID20Z
52485-79-7
C29H41N04
467.3035588
[H]C12CC3=C4C
Codeine
DTXSID202
76-57-3
C18H21N03
299.1521435
[H]C12CC3=C4C
Dextrometh
~TXSID302J125-71-3
C18H25NO
271 1936144
[H]C12CC3=C(C:
Dihydrocod
DTXSID502; 125-28-0
C18H23N03
301 1677936
[H]C12CC3=C4C
Dihydromor
DTXSID704! 509-604
C17H21N03
287.1521435
[H]C12CC3=C4C
Ethyl morph
DTXSID 104i 76-584
C19H23N03
313.1677936
[H]C12CC3=C4C
Fentanyl
~TXSID902:437-38-7
C22H28N20
336.2201635
CCC(=0)N(C1CC
Heroin
DTXSID6041561-27-3
C21H23N05
369.1576228
[H]C12CC3=C4C
Hydrocodor
DTXSID802:125-29-1
C18H21N03
299.1521435
[H]C12CC3=C4C
Hydro morpl
DTXSID8 02! 466-99-9
C17H19N03
285.1364935
[H]C12CC3=C4C
Ketamine
DTXSID802:6740-88-1
C13H16CINO
237.0920418
CNC1(CCCCC1 =
Meperidine
DTXSID902:5742-1
C15H21N02
247.1572289
CCOC(=0)C1(CC
Methadone
DTKSID702:76-99-3
C21H27NO
309.2092645
ccc(=0)c(cc(c;
[H]C12CC3=C4C
Morphine
DTXSID902:57-27-2
C17H19N03
285.1364935
Morphinone
DTXSID501467-02-7
C17H17N03
283.1208434
[H]C12CC3=C4C
Naloxone
DTXSID802:465-65-6
C19H21N04
327.1470582
[H]C12CC3=C4C
Naltriben
-
.
-
-
-
Oxycodone
~TXSID502:7642-6
C18H21N04
315.1470582
[H]C12CC3=C4C
Oxy morph o
DTXSID502:7641-5
C17H19N04
301 1314081
[H]C12CC3=C4C
Propoxyphe
DTXSID102469-62-5
C22H29N02
339.2198292
CCC(=0)OC(CC1
Sufentanil
DTKSID602:56030-54-7
C22H30N2O2S
386.2027994
CCC(=0)N(C1=C
Tramadol
DTXSID908! 27203-92-5
C16H25N02
263.188529
COC1=CC=CC(=
16
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Chemical Lists of
Interest...
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225 Chemical Lists (and growing)
Home Advanced Search Batch Search Lists v Predictions Downloads
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mas3
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
2018-11-07
592
Observed species (deuterated and ursdeuterated} from the HDXNOEX list
under hydrogen deuterium exchange conditions (Ruttkies, Schymanski et
at. 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 (Schymanski/Williams)
associated with the Iiterature/tentative/unknown/SI 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,
MassBank.JP and MassBank of North America 3S well as the Open Data
collection, curated by Williams/Schymanski.
MVCOTOXINS
MASSPECDB: Mycotoxins from
MassBank,EU
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
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"Volatilome" Human Breath
*>EPA
United S'.aiai
EmmpiimanUi Protection
A|je«cy
LIST: VOLATILOME: Human Breath
1 Identifier substring search
List Details
Description: This list is a subset of compounds detected in human breath and reported in the peer-reviewed literature and identified in experimental work at US-EPA. The bulk of the collection is extracted from the article "The human
volatilome: volatile organic compounds (VOCs) in exhaled breath, skin emanations, urine, feces and saliva" by de Lacy Costello et al in J. Breath Res. 8 (2014) 034001 (DQI:10.1088/1752-7155/8/3/034001from the article "On-line analysis of
exhaled breath", by Bruderer et al in Chemical Reviews (D0l:10.1021/acs.chemrev.9b00005') as well as an increasing number of chemicals identified in our own laboratory studies.
Number of Chemicals: 1075
-CH,
Acetamide
CASRN:60-35-5
DTXSID:DTXSID7020005
Acetonitrile
CASRN:75-05-8
DTXSID:DTXSID7020009
H,C
o
Acrolein
CASRN;107-02-8
DTXSID:DTXSID5020023
H,C
Acrylonitrile
CASRN: 107-13-1
DTXS ID: DTXSID5020029
19
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"Volatilome" Saliva
United S-aiei
Erwf*onrnorit»l Protection
LIST: VOLATILOME: Saliva
~ Identifier substring search
List Details
Description: This list is a subset of compounds detected in saliva and reported in the peer-reviewed literature and identified in experimental work at US-EPA. The collection is extracted from the article "The human volatilome: volatile
organic compounds (VOCs) in exhaled breath, skin emanations, urine, feces and saliva" by de Lacy Costello et al in J. Breath Res. 8 (2014) 034001 (DOI:10.1088/1752-7155/8/3/034001).
Number of Chemicals: 307
H3C
HaC
CH2
CH3
santolina triene
CAS RN:2153-66-4
DTXSlD:DTXSID90880656
// \
p-Xyiene
CASRN:106-42-3
DTXSID:DTXSID2021868
p-Menth-2-ene
CASRN:5256-65-5
DTXSID:DTXSID30333757
p-lsopropyl-alpha-methylstyrene
CASRN:2388-14-9
DTXSI D:DTXS ID90178580
20
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PFAS lists of Chemicals
*>EPA
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Select List
i Download
Columns
PFAS
(b Copy Filtered Lists URL
List Acronym
List Name w
Last Updated *
Number of Chemicals *
List Description '
EPAPFAS75S1
PFAS|EPA: List 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.
PFASKEM1
PFAS: List from the
Swedish Chemicals
Agency (KEMI) 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 ai,
2015)
2017-07-16
597
PFASTRIER community-compiled public listing of PFAS (Trier et a I, 2015)
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Building a "reference" PFAS list
*>EPA
Unitfd S-aiei
irto*onrnantafl Prafcectjon
An****
PFAS structure list (PFASSTRUCT) F
is expanded from public databases,
agency lists and literature
Approaching -7000 structures - 98.8% have
associated CAS Numbers
Compare with PubChem 220,720 structures
DATA SOURCES > CONTRIBUTOR INFORMATION
SureChEMBL
^ Share ^0 Tweet
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SureChEMBL automatically extracts chemistry from the full text patent documents provided by the three major patent authorities (WIPO, USPTO,
EPO). Compounds are derived from the chemical names found in text, images and attached MOL files, where available.
22
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Formula Search can find isomers
*>EPA
U "nicd S:al
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Active expansion of the PFAS list
From 2 to8 variants of PFOS
A EPA
U'nitod S:aie4
EmmpiimanUi Protection
Searched by Exact Molecular Formula: C8HF1703S.
o
Perfiuorooctanesulfonic acid
DTXSI DrDTXSI DB031864
CASRN:1763-23-1
TOXCAST:207/979
-o
1,1.23.3,4,4,5,5,6.6,7,7,7-tetradecafluoro...
DTXSI D:DTXSID501019148
CASRN:NOCAS_1019148
TOXCAST:-
-0
Heptadecaffuorooctane-2-sulfonic acid
DTXSID:DTXSID30895921
CASRN:927670-12-0
TOXCAST:-
-O
1.1,223.3.5,5,6.6,6-undecafluoro-4.4-bis...
DTXSID:DTXSID201019149
CASRN:NOCAS_1019149
TOXCAST:-
,'Y... .
tft+ft
ULOH
I No
IsoPFOS
DTXSID:DTXSID701019144
CASRN:NOCAS 1019144
TOXCAST:-
-HnfH-f
1.1.223.3,4,4.5.6,6,7,7,7-tetradecafluoro...
DTXSID:DTXSID401019145
C ASRN: NOCAS_1019145
TOXCAST:-
O
1,1,223.3,4,5.5,6,6.7.7,7-tetradecafluoro...
DTXSID£>TXSID101019146
CASRN:NOCAS_1019146
TOXCAST:-
1,1,223,4,4,5,5,6.6.7.7.7-tetradecafluoro...
DTXSID:DTXSID801019147
CASRN:NOCAS_1019147
TOXCAST:-
24
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Disinfection By-Products
*>EPA
U'nitod S:aic4
fiwinainwnyl Protection
A|je«cy
LIST: Disinfection By-Products
3. Search DBPRODUC
~ Identifier substring search
Description: Disinfection by-products (DBPs) result from chemical reactions between organic and inorganic matter in water with chemical treatment agents during the water disinfection process. DBPs are present in most drinking water
supplies that have been subject to chlorination, chloramination, ozonation, or treatment with chlorine dioxide.
Number of Chemicals: 87
87 chemicals
CASRN X I DTXSID X
CI
Br-
Cl
Bromodichloromethane
CASRN:75-27-4
DTXSID:DTXSID1020198
3-Chloro-4-(dichloromethyl)-5-hydroxy-.
CASRN:77439-76-0
DTXSID:DTXSID6020276
Chloroacetaldehyde
CASRN:107-20-0
DTXSID:DTXSID4020292
CI
Br-
Br
Chlorodibromomethane
CASRN: 124-48-1
DTXSID:DTXSID1020300
25
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Mycotoxins
*>EPA
U'nitod S:aie4
EmmpiimanUi Protection
A|je«cy
MASSPECDB: Mycotoxins from MassBank.EU
MYCOTOXINS Chemical
~ Identifier substring search
List Details
Description: 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. This list is also a part of
the MASSBANKREF list and the NORMAN Suspect Exchange and will be expanded as new contributions arrive.
Number of Chemicals: 88
88 chemicals
Aflatoxin B1
CASRN:1162-65-8
DTXSID: DTXSID9020035
o OH
'"in
CHj CHj
Citrinin
CASRN:518-75-2
DTXSI D:DTXSID8020333
Vomitoxin
CASRN:51481 -10-8
DTXSID:DTXSID302Q382
Fumonisin B1
CASRN:116355-83-0
DTXSID:DTXSID6020644
26
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Tire Crumb Rubber (298)
*>EPA
U "nicd S:al
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Terpenes in Vape (37)
*>EPA
U'nitod S:aie4
EmmpiimanUi Protection
A|je«cy
LIST: Terpenes in vape
'—I Identifier substring search
Description: Terpenes are organic compounds found in the marijuana plant that give strains their distinct aromatic and flavor profiles. They are now being isolated and concentrated into oils for individual vaping.
Number of Chemicals: 37
CASRN X I DTXSJD X
H,C
1,8-Cineol
CASRN:470-82-6
DTXSID:DTXSID4020616
Geranyl acetate
CASRN:105-87-3
DTXSID:DTXSID0020654
Nerolidol
CASRN:7212-44-4
DTXSID:DTXSID3022247
beta-Caryophyllene
CASRN:87-44-5
DTXSID:DTXSID8024739
28
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Hydraulic Fracturing (1640)
*>EPA
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EPA's Study of Hydraulic Fracturing and Its
Potential Impact on Drinking Water Resources
Contact Us
Hydraulic Fracturing Study
Home
Final Assessment
EPA Published Research
Fact Sheets
Questions & Answers about
the final assessment
Multi-agency collaboration
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gas research
EPA Hydraulic Fracturing -
Agency Main Page
Hydraulic Fracturing For Oil And
Gas: Impacts From The Hydraulic
WATER|EPA; Chemicals associated with hydraulic fracturing
~ Identifier substring search
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. httDS.7Avww.epa.gov/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
9
H,C
'V_=,
Acrolein
CASRN:107-02-8
DTXSID:DTXSID5020023
Acrylamide
CASRN-.79-06-1
DTXSID:DTXSID5020027
Acrylonrtrile
CASRN:107-13-1
DTXSID:DTXSID5020029
Aldrin
CASRN:309-00-2
DTXSID:DTXSlD8020040
-------
DRUGS: Opioids and related metabolites
Search OP
~ Identifier substring search
Description: This list of opioids and related metabolites is assembled primarily from public resources (e.g. Wikipedia, databases and literature articles) and is under ongoing curation and expansion.
Number of Chemicals; 180
-oVs
Codeine
CASRN:76-57-3
DTXSID:DTXS!D202G341
A
Alfentanif
CASRN:71195-58-9
DTXSID:DTXS1D9022570
,A^-ch>
Alpha prod ine
CASRN:77-20-3
DTXSID:DTXSID4022575
Anrleridine
CASRN:144-14-9
DTXSID;DTXSID8022610
-------
"MS-ready"
structures
Journal of Cheminformatics
METHODOLOGY Open Access
"MS-Ready" structures for non-targeted
high-resolution mass spectrometry screening
studies
Crass Mark
Andrew D. McEachran Kamel Mansouri ,2J, Chris Grulke2, Emma L Schymanski4, Christoph Ruttkies5
and Antony J, Williams"1*
31
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Overview of MS-Ready Structures
*>EPA
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Erw'onrnBntafl Prafcectjon
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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
• MS-Ready structures are then mapped to
original substances to provide a path between
chemicals detected by mass spectrometry to
original substances
-------
Nicotine
cm ccqc @ h] ic 1=cn=cc=ci
DTXSID10209301 SNICXCGAKADSCV
54-11-5 | 162.1157| 0.9291 72
Tbx: y£S| Expo: yeif Bioasiay: y&£
CH:
LEGEND: Name, SMILES
DTX5ID | inChlKey 1K Block
CAS | Monoiso, Mass | logP ! Sources
Data on. Toxicity I Exposure | Bioassays
D-Nicotine
CN1CCC(C@@H]1C1=CN=CC=C1
DTXSID004635| SNICXCGAKADSCV
25162 00 9 | 162.1157| 0 929| 20
Tax: no | Expo: yes I Bioassay: yes
%
r™
J
I
J
M$-ready
DL-Nicotrne
CN1CCCC1C1=CN=CC=C1
DTXSIID3048154 | SNICXCGAKADSCV
22083-74-5 | 162.11571 0.9531 9
Benzoic acid, 2-hydroxy-, compd. with
3-[(2S}-l-methyl-2-£iyrrolidiny I] pyridine (1:1)
OC(-0)Cl=qO)C=CC=Cl.CNlCCC[C@HHCl=CN=CC-Cl
DTXSID5D753191 AIBWPBUAKCMKNS
29790-52-11 300,14741 0.9291 6
Tox: no | Expo: yes| Bioassay: no
4
HO
Nicotine hydrochloride
CI.CN 1CCC [C @ H] 1C1=CN=CC=C1
DTXSJD602093| HDJBTCAJIMNXEW
2820-51-1 | 19S.0924 | 0.9291 9
Tox: no | Expo: yes| Bioassay: yes
Dl-Nicotine-d3
[2H|C[|2H])([2H1)N1CCCC1C1=CN-CC=C1
DTXSID80442666| SNICXCGAKADSCV
69980-24-11 165,13451 0.9291 1
Tox no | Expo: no| Bioassay no
Open Science for Identifying "Known Unknown" Chemicals
Emma L. Schymanski*'T<® and Antony J. Williams*'*®
I
33
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MS-Ready Mappings from
Details Page — —
A EPA
United S:alent*1 Protection
A|je«cy
Perfluorooctanesulfonic acid
1763-23-1 | DTXSID3031864
Searched by Synonym from Valid Source.
Wikipedia
Perfluorooctanesulfonic acid (conjugate base perfluorooctanesulfonate) (PFOS) is an anthropogenic fluorosurfactant and global pollutant. PFOS
was the key ingredient in Scotchgard, a fabric protector made by 3M, and numerous stain repellents. It was added to Annex B of the Stockholm
Convention on Persistent Organic Pollutants in May 2009. PFOS can be synthesized in industrial production or result from the degradation of
precursors. PFOS levels that have been detected in wildlife
Read more
Quality Control Notes
Intrinsic Properties
Structural Identifiers
Linked Substances w
Same Connectivity: 4 records (based on first layer of InChl)
Mixtures, Components and Neutralized Forms: 9 records
mixture)
based on QSAR ready mappings and with the compound as a component of a
ent >0.8)
| MS-Ready Mappings: DTXCID1011864: 18 records:
Similar Compounds: 83 records (based on Tanimoto coeffic
34
-------
MS-Ready Mappings Set of 20
substances for "PFOS"
A EPA
U'nitod S:aie4
EmmpiimanUi Protection
A|je«cy
xvEPA
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
Agency
MS-Ready Mappings of Perfluorooctanesulfonic acid (Isotopes pre-filtered)
Perfluorooctanesulfonic acid
CASRN:1763-23-1
DTXSI D:DTXSID3031864
T
:E 6
Piperidinium perfluorooctanesulfonate
CASRN:71463-74-6
DTXSI D:DTXSID0072352
¦
Lithium perfluorooctanesulfonate
CASRN:29457-72-5
DTXSID:DTXSID2032421
O
Potassium perfluorooctanesulfonate
CASRN2795-39-3
DTXSI D:DTXSID8037706
Perfluorooctanesulfonate
CASRN:45298-90-6
DTXSID:DTXSID80108992
-O
Tetrabutylammonium perfluorooctanesu...
CASRN:111873-33-7
DTXSI D:DTXS ID40584995
-------
Mass and Formula
Searching
36
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Advanced Searches
Mass Search
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Mass Search o
± Min/Max
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Neutral
All Adduets
v C Chocse adduce from dropdown
191,131
Da
1. D
Search Q
Da ¦77
37
-------
Advanced Searches
Mass Search
A EPA
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V_^
qh
DEET
DTXSID: DTX5ID2021995
CASRN: 134-62-3
TOXCAST: 12/768
Mass Diff: 0.000014
Serearnide. N-pentyi-
DTXSJD: DTXS' D20174196
CASRN: 20308-43-4
TOXCAST:-
Phendime-trazine
DTXSID: DTXS1D1023447
CASRN: 634-03-7
TOXCAST: -
Mass Diff: 0.000014
p-t-Butylacetanilide
DTXSI D: DTXSID80174238
CASRN: 20330-45-4
TOXCAST:-
Search Results
Searched by Mass: 191.131 +/- 5.0 ppm.
329 of 329 chemicals visible
X
CK CH,
N-Butj/iacetanilide
DTXSID: DTXSID2042197
CASRN: 91-49-6
TOXCAST:-
Mass Diff: 0.000014
O
CH, CH,
Bercaldehyde, 4-(diethylamirw)-2-rneth.-.
DTXSID: DTXSD4059041
CASRN: 92-14-8
TOXCAST:-
Mass Diff: 0.000014
N, N-Diethylphen>1acetamide
DTXSID: DTXSID00179048
CASRN: 2431-96-1
TOXCAST:-
3-(Dimethylamino}-2-metl,vy1propiop^en...
DTXSID: DTXS D60180796
CASRN: 26171-50-6
TOXCAST:-
X
Acetanilide. 2' 6-diethyl-
DTXSiD: DTXSID90168148
CASRN: 16665-89-7
TOXCAST: -
Mass Diff: 0.000014
H C V"1
SuTyrarrvide. 2-etbyl-2-phervy1-
DTXSID: DTXS D60184653
CASRN: 30568-39-9
TOXCAST: -
h
f
1
k
J
Azetidire. 1,3-di method-3-(m-rr«thoxyp...
DTXStD: DTXSi 040173 560
CASRN: 19332-26-9
TOXCAST
-
Mass Diff: 0.000014
1-Heptanone, 1-{4-pyridyl)-
DTXSID: DTXS D40136594
CASRN: 32941-30-3
TOXCAST:-
38
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Molecular Formula Search ©
o Exact Formula o
Formula
Please use the format of the following example; C6H802 or C6H (8-10)0(0-2)
_» r » # i /
Search Q,
(§) MS Ready Formula ©
39
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MS-Ready Mappings
A EPA
United S:aiet
Erwmsn marital Pratectjon
An****
EXACT Formula: C10H16N2O8: 3 Hits
MO N-
O MS Ready Formula 0l Exact Formula Q
Formula
C10H16N2O8
O
m
-N OH
Ethylenediaminetetraacetic acid
DTXSID: DTXSID5022977
PubChem: 158
CPDAT: 3S7
N.M'-Ethylenedi-L-aspartic acid
DTXSID: DTXSID1051852
PubChem: 25
CPDAT: 8
-o
Dimethyl 2,7-dinitrooctanedioate
DTXSID: DTXSID2Q498864
PubChem: 5
CPDAT: 0
to
-------
MS-Ready Mappings
AEPA
United S:aiet
Erw'onrnBntafl Prafcectjon
An****
Same Input Formula: C10H16N2O8
MS Ready Formula Search: 125 Chemicals
k
o
o
o
0
o
o
•Krd .
Trisodtum ejhylenediaminetetrsacetate
DTXSiD: DTXSI D70205 56
PubChem: 33
CPDAT: 82
)-\ °=(
' PV
Etfiy len ed i ami netet raacetic add
DTXSi D; DTXSi D6022977
PubChem; 158
CPDAT: 387
X
r*
v
EthylenediaminetetraaceDC add tetrasod...
DTXSI ft DTXSI DS0263 50
PubChem: 57
CPDAT: 1227
Ethyl ened iaminetetraacstic add disodiu...
DTXSID: DTXSiD9027O73
PubChem: 56
CPDAT: 1359
Ethylenediamiretetraacetic acid ferric so...
DTXSi D: DTXSI 05027774
PubChem: 53
CPDAT: 62
Diammonium dihydrogen ethylenetfiamL.
DTXSI D: DTXSI D9027813
PubChem: 12
CPDAT: 17
O
O
O
o
o
o
- V
Y C
v~x
Ferrate(1-J. [[N,W-^2-ethanediylbt£[N-[(...
DTXSiD: DTXSi D9027815
PubChem: 24
CPDAT: 20
Tetraammonium ethy lenediaminetetraac.
DTXSiD: DTXSi D8027820
PubChem: 11
CPDAT: 12
Zir>cate{2-), [[N,N'-1,2-ethanediyIbisTN -[
DTXSD: DTXSI D8323343
PubChem: 5
CPDAT: 10
Y
V A
EDTA copper salt
DTXSi D: DTXSi DO034564
PubChem: 8
CPDAT: 10
V
a
v
Calcium disodium ethylenediami netetn
-DTXSiD: DTXSi D2036409
PubChem: 42
CPDAT: 29
Tetrapotassiurr. ethylenediami netetraace_.
DTXSiD: DTXSi D3036442
PubChem: 25
CPDAT: 36
41
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MS-Ready Mappings
*>EPA
United S:aiet
Erw'onrnBntafl Prafcectjon
An****
125 chemicals returned in total
- 8 of the 125 are single component chemicals
- 3 of the 8 are isotope-labeled
- 3 are neutral compounds and 2 are charged
Multiple components, stereo, isotopes and
charge all collapsed and mapped through
MS-Ready
42
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"UVCB"
Chemicals
-------
UVCB Chemicals
A EPA
United S'.aiai
EmmpiimanUi Protection
A|je«cy
Chemical Substances of Unknown
or Variable Composition, Complex
Reaction Products and Biological
Materials (UVCB Substance) on
the TSCA Inventory
This paper is a compendium of information related to the broad class of chemical substances referred
These
UVCBs for the Toxic Substances Control Act (TSCA) Chemical Substance Inventory,
chemical substances cannot be represented by unique structures and molecular formulas.
44
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UVCBs challenge in non-target analys
o Complex mixtures (UVCBs) are a huge
and very challenging part of the
unknowns in many environmental
samples
o
o
o
o
o
CO
o
o
N
o
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CN
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o
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0
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to
200
400
600
800
m/z
r; im
24.02 U
m
10
1^
1 • 8 02
7 • 701
6 • 6.01
10
15
Retention time
20
25
—i—
30
Homologue screening plots from
Swiss Wastewater (Schymanski et al
2014, left) and Novi Sad (right)
s*luti*ns
45
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Public TSCA Inventory on Dashboard
31,460 Chemicals (1/24/2020
A EPA
United
EwonmonWI Protection
A|je«cy
EPA|TSCA: TSCA Inventory, active non-confidential portion
~ Identifier substring search
Description: Section 8 (b) of the Toxic Substances Control Act (TSCA) requires EPA to compile, keep current and publish a list of each chemical substance that is manufactured or processed including imports, in the United States for uses
under TSCA. Information about what types of substances are on the TSCA inventory can be found here. The Toxic Substances Control Act (TSCA), as amended by the Frank R. Lautenberg Chemical Safety for the 21st Century Act, requires EPA
to designate chemical substances on the TSCA Chemical Substance Inventory as either "active" or "inactive" in U.S. commerce. To accomplish this, EPA finalized a rule requiring industry reporting of chemicals manufactured (including
imported) or processed in the U.S.. This reporting is used to identify which chemical substances on the TSCA Inventory are active in U.S. commerce and help inform the prioritization of chemicals for risk evaluation. The list contained in the
dashboard includes the active TSCA inventory based on notifications through Feb. 7th 2018 and substances reported from Feb 8, 2018 - March 30, 2018 that have been unambiguously mapped to DSSTox using CASRN and chemical names.
The curation of the non-confidential portion of active TSCA inventory is an ongoing process involving trained chemists to validate the correctness of DSSTox structural and identifier data. The content of the list will change over time as the
non-confidential active TSCA inventory is updated and more substances are curated. (Updated January 5th 2020)
Number of Chemicals: 31460
2250 of 31460 chemicals loaded
H,CV
H?N
Acetaldehyde oxime
CASRN:107-29-9
DTXSID:DTXSID2020004
Acetamide
CASRN:60-35-5
DTXSID:DTXSID7020005
46
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Many Chemicals are "Complex"
>14000 chemicals are UVCBs
A EPA
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EwonmonWI Protection
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\
H,C^
\
CN,
2-lmklazclidinone. 4. 5-dimethoxy-1,3-b...
DTXSID: DTXSID0027569
PubCnen: 24
CASRN: 4358-50-9
0 related chemical
structures with this
substance
PaMi Jcernel od
DTXSID: CTXSIOOO27504
PubChem: 0
CASRN: S023-79-S
O
o
Malic acki
DTXSID: DTXSID0027S40
PubChem: 273
CASRN: 0915-15-7
O
0 related chemical
structures with this
substance
Taltow, hydragenased
DTXSID: DTXSID30278&&
PubChem: 0
CASRN: 8030-12-4
C.I. Pigment Red 43, calcium salt {1:1)
DTXSID: DTXSID0027642
PubChem: 0
CASRN: 7023-61-2
u
O L
0 related chemical
structures with this
substance
Lard, oil
DTXSID: DTXSIDOO2709O
PubChem: 0
CASRN: 8fl16-2S-2
0 related chemical
structures with this
substance
Tall-oil pitch
DTXSID: DTXSID0027692
PubChem: C
CASRN: aOIS-31-7
0 related chemical
structures with this
substance
Quaternary ammof-jm compounds, tn..
DTXSID: DTXSIDQ027893
PubChem: 0
CASRN: 3030-73-2
4-(2-P^eTylpropan-2-yrj-N-[4-[2-pftenyl..
DTXSID: DTXSIDDQ27721
PubChem: 50
CASRN: TiDOSI-87-1
O
1 related chemical
structure with this
substance
I somethyltetrahydrophthalic anhyd r>je
DTXSID: DTXSIDCC27729
PubChem: 0
CASRN: 11070-44-3
47
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"Markush Structures"
https://en.wikipedia.org/wiki/Markush_structure
O
Methy (naphthalene
1321-94-4
o
o
OrrS—OH
Alkyl
(C10-C16) Alkylbenzenesutfonic acid
6S584-22-5
o
HO—5=0
CH3
H,C
Sodium xylenesulfonate
1300-72-7
o
Diisononyl phthalate
28553-12-0
48
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How to represent complexity?
A EPA
United S'.aiai
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Alkylbenzenesulfonate, linear
42615-29-2 | DTXSID3020041
Searched by DSSTox Substance Id.
Searched Chemical
Alkylbenzenesulfonate, linear
CASRN:42615-29-2
DTXSID: DTXSID3020041
4-(3-Dodecanyl)benzenesulfonic acid
CASRN:18777-54-3
DTXS i D: DTXSID7058670
Alkyl
(C10-C16) Alkylbenzeriesulfonic acid
CAS RN :68584-22-5
DTXSID:DTXSID2028723
4-{1-HeptylnonyI)benzenesulfonic acid
CASRN:80233-94-9
DTXSID:DTXSID40273953
15 of 25 chemicals selected
Component
C-12-linear alkyl benzene sulfonate
CASRN:NOCAS_891641
DTXSI D : DTXSI D90891641
2- Phenyld odecane- p-su Ifonate
CASRN.-18777-53-2
DTXSI D: DTXSI D40274021
Component
C10-linear alkylbenzenesulfonate
CASRN:NOCAS_891689
DTXSID:DTXSID70891689
4-(Decan-3-yl)benzene-1 -sulfonic acid
C ASRN:65186-00-7
DTXSID:DTXSID20859618
Markush Child
—*
0
II
o
H
o
z
T
4-lsopropylbenzenesulfonic acid
CASRN:16066-35-6
DTXSID:DTXSID1044932
4-(Dodecan-6-yl)benzene-1 -sulfonic acid
CASRN:23003-92-1
DTXS I D:DTXS ID30860093
49
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In the Dashboard
Abstract
Sifter
-------
Literature Searching
AEPA
U "nicd S:alent*1 Protection
A|je«cy
Limonene
138-86-3 | DTXSID2029612
Searched by Approved Name.
1) Select PubMed starting point query then 2) click on Retrieve, ©
Select a Query Term
Retrieve Articles
©
Select a Query Term
Hazard
Fate and Transport
Metabolism/PK/PD
Chemical Properties
Exposure
Mixtures
Male Reproduction
Androgen Disruption
Female Reproduction
GeneTox
Cancer
Clinical Trials
Embryo and embryonic development
Child (infant through adolescent)
Dust and Exposure
Optionally, edit the query before retrieving.
("138-86-3" OR "Limonene") AND (food AND (exposure OR near-field OR far-field OR nhanes OR
Environmental Monitoring OR Environmental Exposure OR exposome))
70 of 70 articles loaded...
51
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Literature Searching
AEPA
U -nicd Ssaioa
O.'ontr.entsl f'r-atecl'On
Ab«*k*
To find articles quickly, enter terms to sift abstracts. 0
Iimonene
food
exposure
* }
Clear Terms
LJ
Iimonene |
fyyyl
exposure
Total
PMID
Year
Title
~
17
2
2
21
2024047
1991
The human relevance of the renal tumor-inducing pote...
~
11
2
3
16
23424676
2013
Mechanism of bacterial inactivation by (+)-limonene an...
O
10
1
3
14
23573938
2013
Safety evaluation and risk assessment of d-Limonene.
~
10
5
0
15
12633519
2003
Development of a questionnaire and a database for as..,
~
9
1
1
11
18809464
2008
Odour of Iimonene affects feeding behaviour in the bio...
"me human relevance of the renal tumor-inducing potential of d- Iimonene in male rats: implications for risk assessment.
The monoterpene d-| Iimonene is a naturally occurring chemical which is the major component in oil of orange. Currently, d- Iimonene is widely used as a flavor and fragrance and is listed to be generally recognized as safe (GRAS) in food by the Food
and Drug Administration (21 CFR 182.60 in the Code of Federal Regulations). Recently, however, d- Iimonene has been shown to cause a male rat-specific Kidney toxicity referred to as hyaline droplet nephropathy. Furthermore, chronic exposure to d-
llmonene causes a significant incidence of renal tubular tumors exclusively in male rats. Although d- Iimonene is not carcinogenic in female rats or male and female mice given much higher dosages, the male rat-specific nephrocarctnogenicity of d-
limonene may raise some concern regarding the safety of d-Iimonene for human consumption. A considerable body of scientific data has indicated that the renal toxicity of d- Iimonene results from the accumulation of a protein, alpha 2u-globulin, in
male rat kidney proximal tuble lysosomes. This protein is synthesized exclusively by adult male rats. Other species, including humans, synthesize proteins that share significant homology with alpha 2u-globulin. However, none of these proteins,
including the mouse equivalent of alpha 2u-globulin, can produce this toxicity, indicating a unique specificity for alpha 2u-globulin, With chronic aqJOSup to d- Iimonene, the hyaline droplet nephropathy progresses and the kidney shows tubular cell
necrosis, granular cast formation at the corticomedullary junction, and compensatory cell proliferation. Both d Iimonene and cis-d-pmonefie-1 2-oxide (the major metabolite involved in this toxicity) are negative in In vitro mutagenicity screens.
Therefore, the toxicity-related renal cell proliferation is believed to be integrally involved in the carcinogenicity of d- Iimonene as persistent elevations in renal cell proliferation may increase fixation of spontaneously altered DNA or serve to promote
spontaneously initiated cells. The scientific data base demonstrates that the tumorigenic activity of d- Iimonene in male rats is not relevant to humans. The three major lines of evidence supporting the human safety of d- tffnonene are (1) the male rat
specificity of the nephrotoxicity and carcinogenicity; (2) the pivotal role that alpha 2u-g!obulin plays in the toxicity, as evidenced by the complete lack of toxicity in other species despite the presence of structurally similar proteins; and (3) the lack of
genotoxicity of both d- Iimonene and d-llmonene-1,2-oxide, supporting the concept of a nongenotoxic mechanism, namely, sustained renal cell proliferation .(ABSTRACT TRUNCATED AT 400 WORDS)
52
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Abstract Sifter for Excel
AEPA
U"nicd S:al
-------
Conclusion
A EPA
United Staid
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Dashboard access to data for ~875,000 chemicals
(~895k in the Spring Release)
MS-Ready data facilitates structure identification
Related metadata facilitates candidate ranking
Relationship mappings and
chemical lists of great utility
Curation and mutual
sharing of chemical lists is
important (e.g. NORMAN)
tC&v
ERA'S OompTox
lis Dashb
Cherllica
Chemistry Dashboard ^
Other Lists ,User |nteractior,s>
Aggregated Public Data
Consumer Products & Categories,
Functional Use Data
ToxValOs Summarized In Vivo Data
InVitroDB In Vitro 4ssoy Data (ToxCast, Tox21)
<#
ChemProo Experimental &
Predicted Property Data
Models
Documentation for
Predictive Models
sjfnical struct^
-------
Acknowledgements
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Antony Williams, the ChemConnecJor
A career path through a diverse series
of roles and responsibilities
Antony Williams, the
ChemConnector: A career path thr...
Antony Williams 09/05/2019
The needs lor chemistry standards,
database tools and data curation at
the chemical-biology Interlace
The needs for chemistry standards,
database tools and data curation a...
Antony Williams v 30/06/2017
ANNOUNCEMENT
ED5P21 and ToxCast
Dashboards To Be Discontinued
EDSP21 and ToxCast Dashboards To
Be Discontinued
Antony Williams 30/07/2019
Non-Targeted Screening of
Wastewater for Water Reuse using ...
Jerry Zweigenbaum v 12/09/2019
Invest (gating Impact Metrics tor Performance
lor the US EPA National Center for
Computational Toxicology
RukM tlwia ant tft&V HirwVs
Investigating Impact Metrics for
Performance for the US EPA Natio...
0000-0002-2668-4821 v 30/0-6/2017
Consensus ranking and fragmentation
prediction for Identification of unknowns In
high resolution mass spectrometry
Consensus ranking and
fragmentation prediction for identif...
Andrew McEachran v 21/08/2018
OPERA: A QSAR loot for
physttoehenitcal properties and
envbonmefrtal tale predictions
V, .
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Generalised Read-Across GenRA,
research, implementation and prac...
Grace Patlewtcz v 18/09/2018
OPERA: A QSAR tool for
physicochemical properties and e...
Kamel Mansouri v 20/06/2018
Building an Online Profile Using
Social Networking Tools
Building an Online Profile Using
Social Networking Tools
Antony Williams v 30/05/2018
The EPA CompTox Chemistry
Dashboard ¦ a centralized hub for
integrating data for fhe
environmental sciences
The EPA CompTox Chemistry
Dashboard - a Centralized Hub for...
Antony Williams 05/07/2018
The CompTox Chemicals Dashboard as
An Integration Hub for Chemistry, Biology
and Environmental Toxicity Data
ly UOKtm. Ova OtUu.Aiu nM.
Onxr «Btnmttt Mi rtir-i!
urtmii Ou-m am /*& i
The CompTox Chemicals Dashboard
as An Integration Hub forChemistr...
Antony Williams v 09/10/2019
Environmental Chemistry Compound
lOenWicatwn Using High Resolution Mass
Spectrometry Data Integrated to the EPA
Chemistry Dashboard
J. IWtero, Andrei Mttacfrm Jan Sates. Sem
Helton On UMi Giro 0
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Antony Williams
CCTE, US EPA Office of Research and Development,
Williams.Antonv@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
i
® Journal of Cheminformatics
DATA BASE Open Access
The CompTox Chemistry Dashboard: a 8
community data resource for environmental
chemistry
Antony J. Williams1* , Christopher M. Grulke1, Jeff Edwards', Andrew D. McEachran2, Kamel Mansouri1'2,4,
Islancy C. Baker3, Grace Patlewicz1, Imran Shah1, John F. Wambaugh1, Richard S. Judson1 and Ann M. Richard'
https://doi.org/10.1186/s13321 -017-0247-6
57
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