Informatics Approaches supporting UVCB Chemicals in the US-EPA CompTox Chemicals Dashboard November 2019


http://www.orcid .org/0000-0002-2668-4821
Unitod S'aios
Er*»v«onrr>Bnt»l Protecbon
Informatics Approaches supporting UVCB
Chemicals in the US-EPA CompTox
Chemicals Dashboard
Antony Williams1, Chris Grulke1 and Emma Schymanski2
Center for Computotionol Toxicology and Exposure, U.S. Environmental Protection Agency\ RTP, NC
Luxembourg Center for Systems Biomedicine, University of Luxembourg, Luxembourg, Europe
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

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United Scales
Environmental Protect»on
*a«w»
•	The CompTox Chemicals Dashboard - web-
based database of 875k substances
•	Associated data including:
-	Experimental and predicted physicochemical data
-	In vivo hazard data
-	In vitro bioactivity screening data
-	Link farm to tens of public resources
•	Integrated modules - read-across, lit search
•	Data mappings and searches supporting
Mass Spectrometry & structure identification
Overview

-------
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

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BASIC Search
v>
EPA
linitad Slates
Erwwonmontal Protection
A|l«"cy
Chemicals
Product/Use Categories Assay/Gene
Q Bisphenol
vi
Bispheno A
DTXSID7020132
b
Bispheno A bis(2-hydroxy ethyl ether] diaciylate
DTXS!Q60&6991
Bispheno A bis(2-hydroxyethyl ether] dimethacrylate
DTXS!DtO&6992
a u
Bispheno A b is(2-hyd roxyp ropy I) ether
DTXSID80S1S92
Bispheno A carbonate polymer
DTXSID6Q27840
Bispheno Ad'glyc'dyl ether
DTXSIDW24624
Bispheno A g ycidyl methacrylate
DTX5ID7Q44841
3

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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
4

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Human and Eco Hazard Data
ToxVal Database contains following
-~700,000 toxicity values
—30 sources of data
—22,000 sub-sources
—5000 journals cited
-~70,000 literature citations

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In VitroBioassay Screening
ToxCast and Tox21
V>
EPA
LTfiiiod Spates
Erwwonmont#! Protection
A|l«"cy

DETAILS
EXECUTIVE SUMMARY
PROPERTIES
ENV. FATE/TRANSPORT
HAZARD
~	ADME
~	EXPOSURE
EDSP21
TOXCA5T/TOX21
PUBCHEM
TOXCAST; MODELS
SIMILAR COMPOUNDS
GENRA (BETA)
Bisphenol A
80-05-7 I DTXSID7020182
Searched by DSSTox Substance Id.
Chemical Activity Summary o
© TOXCAST DATA
©ASSAY DETAILS
cell mcuphobgy
cell adhesion moietUes
cytokine
ff»|
matfamtatian

o 4'
	• >
AC50 (uM)
<&
AC50 (uM): 46.36
Scaled top: 6.19
Assay End point Name: TOX21_CAR_Agonist
Gene Symbol NR1C3
Organism: human
Tissue: liver
Assay Format Type: cell-based
Biological Process Target regulation of transcription factor activity
Detection Technology Luriferase-coupled ATP quantitation
Analysis Direction: positive
Intended Target Family: nuclear receptor
Description: Data from the assay component TOX21_CAR_Agonist was
analyzed into 1 assay endpoint This assay endpoint
TOX2"s_CAR_Agor.ist, was analyzed in the positive fitting direction
relative to DMSO as the negative control and baseline of activity. Using
a type of indudble reporter, gain-of-signal activity can be used to
understand changes in the reporter gene as they relate to the gene
NR113. Furthermore this assay end point can be referred to as a primary
readout because the performed assay has only produced 1 assay
endpoint. To generalize the intended target to other relatable targets,
this assay endpoint is annotated to the rcudear receptor intended
target family.
6

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Related Substances - Transformation
Products, "Monomer-Polymer"^^^
AEPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Send to Batch Search M Relationship v ft
Hide chemicals that are: v
Searched Chemical
H,C CMj
Bisphenol A
DTXSID: DTX5ID7D20182
PubChem: 161
CPDAT: 326
O
o



Polymer

Polymer

Polymer

Predecessor Component

2 related chemical

2 related chemical

3 related chemical

3 related chemical

structures with this

structures with this

structures with this

structures with this

substance

substance

substance

substance

-ormaldehyde. polymer with bisphenol A

Bisphenol A/ Epichlorohydrin resin

Bisphenol A-epichlorohydri n-polyformai...

Bisphenol A-epichlorohydrin-2,2',6..6'-teL..

DTXSI D DTXSI D3049627

DTXSID: DTXSID0050479

DTXSI D DTX5ID90504SC

DTXSID DTXSID7D372791

PubChem: 0

PubChem: 0

PubChem: 0

PubChem: 0

CPDAT: 4

CPDAT: 531

CPDAT: 3

CPDAT: 6





Phenol. 4,4'-(1-fnethylethylidenelbis-. di..
DTXSID: DTXSI DC027430
PubChem: 21
CPDAT: 1
Barium(2+) 44'-i5opropylidenebispheno....
DTXSID. DTXSiD90240211
PubChem: 6
CPDAT: 0
"ransformaticn Product
What No
Structures???
3ispherto( AF
DTXSID: DTXSID7037717
PubChem: 97
CPDAT: 17

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"UVCB"
Chemical
Substances

-------
AEPA
United S'alei
Erw»«onment»1 iProtecfoon
*a«w»
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
to as UVCBs for the Toxic Substances Control Act (TSCA) Chemical Substance Inventory. These
chemical substances cannot be represented by unique structures and molecular formulas.
UVCB Chemicals

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Lots of UVCBS in Commerce
v>EPA
United Slates
Erw*ronrr>ont»l Protection
Agency
1 related chemical
structure with this
substance
Butoxypolypropylere glycol
DTXSID. DTXSI D3534404
PubChem: 0
CPDAT: 437
0 related chemical
structures with this
substance
Distillates, petroleum, hydrotreated heav...
DTXSID: DTXSI D3Q28217
PubChem: 0
CPDAT: 433
O
0 related chemical
structures with this
substance
=atty acids, tall-oil
DTXSID DTXSi DQQ28G88
PubChem: 0
CPDAT: 436
1 related chemical
structure with this
substance
Edifas S
DTXSID: DTXSI D202Q5 55
PubChem: 0
CPDAT: 433
Poly(oxy-1,2-ethanediyt), alpha-tridecyk
DTXSID: DTXSi 08043993
PubChem: 0
CPDAT: 435
0 related chemical
structures with this
substance
Coconut oil
DTXSID. DTXSI D8027664
PubChem: 0
CPDAT: 432

5



	%


1 related chemical

0 related chemical

0 related chemical
structure with this

structures with this

structures with this
substance

substance

substance
Polyoxyethylene (20) oleylether

Spy oil

Berrtonite
DTXSID: DTXSID1027714

DTXSID: DTXSI D8O27660

DTXSID: DTXS:D6030782
PubChem; 0

PubChem: 0

PubChem: 0
CPDAT: 435

CPDAT: 435

CPDAT: 433
HjC AA
c«3
4-Methyl-2-pentanwie
DTXSI D: DTXSI D5021889
PubChem: 173
CPDAT: 42S
0 related chemical
structures with this
substance
Distillates, petroleum, solvent-refined he._
DTXSID: DTXSI D9D28172
PubChem: 0
CPDAT: 426
Dibutyl phthafate
DTXSi D: DDGID2021781
PubChem: 138
CPDAT: 421
10

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Example UVCBs with no structures
AEPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Aroclor 1254
Toxaphene
Xylenes
Demeton
Aroclor 1248
Asbestos
Technical chlordane
Coke oven emissions
Creosote
Diesel engine exhaust
Nickel refinery dust
Nickel, soluble salts
Refractory ceramic fibers
Toluene diisocyanate
11

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What is Toxaphene?
v>EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
"Complex, but reproducible mixture of at least 175
distinct ClO-chloro compounds, having an approximate
overall empirical formula of C10H10CI8.; the 2 most
active components are a C10H10CI8 compound and a
C10H11CI7 compound which had been elucidated as
2,2,5-endo,6-exo,8,9,10-heptachlorobornane.
Produced by the chlorination of camphene to 67-69%
chlorine by weight and made up of compds. of C10 H8
CI10, C10 H18-n CI n (mostly poychloroboranes) and
C10 H16-n CI n (oychloroboranes and/or
polychlorotricyclenes) with n = 6 to 9"
12

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Toxaphene has rich data
LTniiod Spates
Erwwonmont#! Protection
A|l«"cy
8001-35-2 | DTXSID7021368
Searched by DSSTox Substance Id.
DataType

1 8001-35-2 | DTXSID7021368
Searched by DSSTox Substance Id.
G
Print Page
Chemical Activity Summary Q
Hazard
Toxics Release Inventory
I
I
2015 TRI Factsheet: Chemical - TOXAPHENE, 008001352
Data Source: 2018 Updated Dataset (released October 2019)
The Toxics Release Inventory (TRI) tracks the management of certain toxic chemicals that may pose a threat to human health and the environment. Certain industrial facilities in the U.S. must report annually how much
of each chemical is recycled, combusted for energy recovery, treated for destruction, and disposed of or otherwise released on- and off-site. This information is collectively referred to as production-related waste
managed.
Map of TRI Facilities Reporting TOXAPHENE
^Seattle q
- C.
7-
Quick Facts for 2015
+
Ottaw
^ Lake
Huron _
Torontc
o
GREAT PLAINS Chicago 0Delroit
Denv2 UNITED
° • STATE S
San Francisco
0
St Louis
r ^ v
Los Angeles
o
hi piston
Esri, HERE. Garmin, FAO. NOAA, USG . H]
i.miiicIicv

Chemical
United States
Number of TRI
Facilities;
16
22,286
Total Production-
Related Waste
Managed:
200.2 thousand lbs
28.9 billion lbs
Total On-site and
Off-site Disoosal
or Other
Releases:
15.0 thousand lbs
3.4 billion lbs
Total On-site:
14.0 thousand lbs
2.9 billion lbs
• Air:
25 lbs
690.4 million lbs
• Water:
0 lbs
199.3 million lbs
• Land:
14.0 thousand lbs
2.0 billion lbs
Total Off-site:
1.0 thousand lbs
511.4 million lbs
TOXAPHENE ranks 239 out of 499 chemicals reported to TRI in 2015 ("Rank 1 = highest releases')

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UVCB: Mapped Chemicals
Polymer individual components
AEPA
United Spates
Ervr-'onrnont#! Protection
Agency
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
ENV. FATE/TRANSPORT
HAZARD
ADME
EXPOSURE
BtOACnVTTY
SIMILAR COMPOUNDS
GENRA (BETA)
SYNONYMS
LITERATURE
LINKS
COMMENTS
Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro-, polymer with ethene and 1,1,2,2-tetrafluoroethene
68258-85-5 | DTXSID50880596
Searched by DSSTox Substance Id.

Download
Send to Batch Search
Relationship
riide chemicals that are: v
Searched Chemical
3 related chemical
structures with this
substance
1-Hexene, 3,3,4,4,5.5,6,6,6-nonafluoro-
CASRN:68258-85-5
DTXSID:DTXSID50880596
Mono.Mass:0
O
o
Tetra fluoroethy len e
CASRN:116-14-3
DTXSID:DTXSID6021325
Mono.Mass:99.993613

H,C=CH-
Ethylene
CASRN:74-85-1
DTXSID:DTXSID 1026378
Mono.Mass:28.0313
Q
F F F F
F f F f
1H. 1 H.2H-Perfluoro-1 -hexene
CASRN:19430-93-4
DTXSID:DTXSID6047575
Mono.Mass:246.009104
(A)
% mkf
Discover.
About/Disclaimer
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-------
Linear Alkylbenzenesulfonates
«r/EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Alkylbenzenesulfonate, linear
42615-29-2 | DTXSID3020041
Searched by DSSTox Substance Id.
•	Ambiguous representations of
some structures are possible
•	"Markush" representations
can be valuable for describing
and mapping chemicals
15

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rt-Norty (phenol1
25154-52-3
Diisononyl phfhalaie
28553-12-0

-------
Chemical "grouping" - PCBs, PBDE§
2^.i44'.5,5'-H*ptathlorabipftenyl
CASHN:35065-29-3
OTXSJO.OIXS4D6033299
Mo«>.Mms:39«.805444
2,2'Jt3".4L4'-M©achlc>fobtpheflyl
CASRN:38380-07-3
DTCi|>OTXSJD50e$e932
Mono-Mi»K35?.S44416
22"J.4.4.5 -H«achlofobiphen>i
CASRM.35065-26 ?
DTXStDrDIXSl08038300
M-0TXSiO50e5&937
McruxMiuJ55.9fj 1353
22\3J.4S.6-NepUChtorot»ph«n)rt
CASRM3Wt1-2S-5
DTXSIt>i)TXSlD4074142
MoflO.MasK39! 805444
14 *CfceWcfOfc^lwny1
CASW-42974-90-5
DTXSID.OTXSiD 10063(^7
MonaMas^-000306
Z2',3J'AS'.&-H*pUchlorot3ipft«>>1
CASRNJ0186.707
DTXS1G0TXSIO9O74W
MoflO.Mjss.39 t.605444
f\ r
2,J.4,i&-PettsdSwDTXStD10M2Qe
Moflo.M«Si289.922361
3.3.4- tn£htoretMph«>>1
CASRIkfc376S0-69-6
OTXSlOOTXSlOGOe6Sa79
Mono.M«K?5S.%1333
2-Hydroxy-13 A4 -tetrachtorobipteoyi
CASMM2206-07-1
OTXSIDOTXS1O7019SO38
Moflo.Mass305.917276
¦-TS
3,4. S- ineftfor obtpheoyi
CASRN;3£444-83-1
OTXSIOt0TXSiO4O86S913
Mono.Maii^SS.%1333
V>
EPA
LTfiiiod S'aios
Erwwonmont#! Protection
A|l«"cy
PCBs
PBDEs
BDE-207
CASftN >137701-79-€
DTXSIO.DIXSI0304S1985
Mono.Mus:f 71.267782
1,1'-Ox>tw|2.14,^p«w»b»©iriot>«*a*._
CASRN:1163-19-5
DTXSl D:OTXSl09020376
Mono.Mavi-949-178295

Z4-Dibfomo-l-(3-Bromopft^oo.i.ylt>wv...
CASftN:1472I7-77-4
OTXSI&OTXSIOI OS 77713
Mono.M»s:403.S04704
i2,4,4-1enrat>fonxxJHyveny( ether
CASRN:5436-i3-1
OTXSlt>OTX$lC>3O30G$6
Mono-MKi:481.71W17
2-2.3A4',5'-He*abromodiph«ny1 Ettver
CASM*1ft2677-30-1
DTXSI&0TXSI060872265
Morw.Mass:637.536243
-Q
eoe-205
CASRN:337513-72-1
DTXSI&DTXSI07074749
Mono. M«v 793-35 7269
2JJ ,4.4 .S.W1epUbromo<£5*>enyl Ether
CASftN:lS9061-68'2
OTXSI&OTXSlOeoe 72267
Mono.Mus:715.446756
60M97
CASItN:117964-21 -3
DTXSI&DTXSID9074775
MoivxMks;793.357269
w r-
2,J.4'.6-Tetr»bromoeftyl Ether
CASAN: 169064-62-6
0TXSll>.DTX$!D9Oe73922
Mono.Massi481.715217
£2.4,5- Telrabromoophenyi fct^er
CASRNJ43982-82-3
OTXSI&OTXS.IDM673927
Mono.M»vK481.71S217
2.2 .44 .ti6-!te/.j&vomodiphefyl Ether
CASRN:3S854-94-S
OTXSII>0TXSl0l0e73929
McnoMiss;637.536243
-©
-cf-
2J.4.4 .ft-JVitafcromodiphew/t Ether
CASRN: 189064-66-O
0TXSlO:0TXSlD$O673928
MoooMr.i:SS9WS73
17

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Some Markush chemicals
are bounded		
Polychlorinated biphenyls
1336-36-3 I DTXSID5024267
?,EPA
Ufiftod Spates
Er*r««onmont»l Protection
Searched by Expert Validated Synonym.
Previously 1-1 mapping
R1 >0, restH
»i- T
ci
R1 R1
R1 R1
~ Successor Substances (209)
CAS-RN
32774-16-6
2051-60-7
2051-61-8
2051-62-9
13029-08-8
16605-51-7
25569-B0-6
332B4-50-3
348B3-43-7
34SS3-39-1
Relationship
is a Representative Isomer of this STN(DSETox)
is a Representative Isomer of this Publi
is a Representative Isomer of this Public
is a Representative Isomer of this Public
is a Representative Isomer of this
Pu blic
is a Representative Isomer of this Public
is a Representative Isomer of this Pu blic
is a Representative Isomer of this Public
is a Representative Isomer of this
is a Representative Isomer of this
Pu blic
Pu blic
18

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Now Markush Enumeration
v>
EPA
United Slates
Erw*ronrr>ont»l Protection
Agency
DETAILS
EXECUTIVE SUMMARY
PROPERTIES
ENV. FATE/TRANSPORT
HAZARD
ADME
~	EXPOSURE
BIOACTIVITY
SIMILAR COMPOUNDS
SYNONYMS
~	LITERATURE
UNKS
COMMENTS
Polychlorinated biphenyls
1336-36-3 | DTXSID5024267
Searched by Expert Validated Synonym.
18 of 211 chemicals selected
Relationship 1?
1 1 ¦
Markush Child
2.4'-Dichlorobiphenyl
CASRN:34883-43-7
DTXSID.DTXSID0022511
Mono.Mass:222.000306
Markush Child
22',4,4'-Tetrachlorobiphenyl
CASRN:2437-79-8
DTXSID;DTXSID0022513
Mono.Mass:289.922361
Markush Child
3,3'.4,4"-Tetrachlorobiphenyl
CASRN:32598-13-3
DTXSIDDTXSID5022514
Mono.Mass:289.922361
Markush Child
Markush Child
Markush Child
Markush Child
~CK>'
4.4'-Dichlorobipheriyl
CASRN:2050-68-2
DTXSID:DTXSID0022515
Mono.Mass:222.000306
Markush Child
CI	CI CI	CI
2,2'.3,3".5,5'-Hexachlorobiphenyl
CASRN:35694-04-3
DTXSID:DTXSID4030045
Mono.Mass:357.844416
Markush Child
o	CI
Markush Child
19

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UVCB: Complex Surfactants
v>EPA
United Slates
Erw*ronrr>ont»l Protection
Agency
RELATED SUBSTANCES
PROPERTIES
COMMENTS

Download * ¦ bend to Batch Search ¦ Relationship
Hide chemicals that are: v
Searched Chemical
AJkylbenzenesulfonate, linear
DTXSID: DTXSID3Q20Q41
PubChern: 0
CPDAT: 83
Component
1 related chemical
structure with this
substance
Senzenesulfonic acid. C10-l6-all
-------
UVCB: Complex Surfactants
v>
EPA
LTniiod S'aios
Erwwonmont#! Protection
A|l«"cy
CHO-linear alkylbenzenesulfonate
NOCAS_891689 | DTXSID70891689
Searched by DSSTox Substance Id.
DM
4-(Decan-3-yl}benzene-1 -sulfonic acid
DTXSID: DTXSID20859618
PybChem: 0
CPDAT: 0
4-[decan-5-y!)benzene-1 -sulfonic acid
DTXSID: DTXSID70S81146
PubChem: 0
CPDAT: 0
4-(decan-4-yj}benzenesulfonic acid
DTXSID: DTXSID40891333
PubChern: 0
CPDAT: 0
Markush Child
Markush Child
Markush Child
21
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Chemical Lists
and Categories
22
-------
LTfiftod Spates
Ervr-«onrnont#l Protection
*a«^r
EEAHFR; Hydraulic Fracturing
Home Advanced Search Batch Search Lists v Predictions Downloads
=t= of :." = n cali
b
Ljst of Assays

WATER|EPA; Chemicals associated with hydraulic fracturing
Search EPAHFR Chemical
O Identifier substring search
A!kyt benzenesuIfonate, linear
DTXSID: DTXSID3O20O41
PubChem: 0
CPOAT: 83
-O
O
Anethole
DTXSID: DTXS1D40200M
PubChem: 59
CPDAT: 33
n!h4
Ammonium chloride
DTXSID: DTXSID0020Q78
PubChem: 82
CPDAT: 260
H,N-
V \
Aniline
DTXSID: DTXSID8Q2Q090
PubChem: 284
CPDAT: SO

V
Diammonium citrate
DTXSID: DTXSID5020079
PubChem: 19
CPDAT: 18

Benzidine
DTXSID: DTXSID2020137
PubChem: 112
CPDAT: 15

Ammonium hydroxide
DTXSID: DTXSIDd020080
PubChem: 83
CPDAT: 857
u
Benzo{a)pyrene
DTXSiD: DTXSID2020139
PubChem: 161
CPDAT: 81
-------
TSCA Chemical Substance Inventory
V-VJIM I rtV_ [ UO
The Toxic Substances Control Act (TSCA) Chemical Substance
Inventory contains all existing chemical substances manufactured,
processed, or imported in the United States that do not qualify for
an exemption or exclusion under TSCA. This may be vour starting
place for interaction with EPA on TSCA regulatory matters.
II.
I*
JJM
f I.

. H,



24
-------
TSCA Inventory List
Active Non-confidential portio
AEPA
United Slates
Erwwonmontal Protection
An«"cy
EPA|TSCA: TSCA Inventory, active non-confidential portion
U Identifier substring search
11919 of 23514 chemicals visible
Select ail I A Download ~ I Send to Batch Search I Default
CASRN X I DTXSI D X I Mono.Mass X
No Structures X

G
CH:
Unselected
Isotopes
Multicomponent Chemicals
O
h2n-
\\
o
Acetamide
CASRN:60-35-5
DTXSID:DTXSID7020005
Mono.Mass:59.037114
XrY
Acetaminophen
CASRN:103-90-2
DTXSID:DTXSID2020006
Mono.Mass:151.063329
CHa
N-
-CH,
HO.
N CH,
Acetonitrile
CASRN:75-05-8
DTXSI D:DTXSID7020009
Mono.Mass:41.026549
Acetoxime
CASRN:127-06-0
DTXSI D:DTXSID6020010
Mono.Mass:73.052764
Over 11,500 out of 23,500 have NO STRUCTURES
25
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Unitod S:aies
Er*r««onrr>ont#l iProtecbon
*a«*>c«r
Batch
Searching
26
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Batch Searching
v>EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Singleton searches are useful but people
generally want data on LOTS of chemicals!
• 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?
27
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Batch Search Names
v>
EPA
United Slates
Erw*ronrr>ont»l Protection
A|l«"cy
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Please enter one identifier per line
Select Input Type(s)
® Identifiers
* Chemical Name 0
~	CASRN O
~	InChlKeyO
~	DSSTox Substance ID 0
' 3 DSSTox Compound ID ©
U InChlKey Skeleton ©
' J MS-Ready Formula(e) 0
Exact Formula(e) 0
Q Monoisotopic Mass©
Step Five: Choose Data Fields to Download
Enter Identifiers to Search [searches should be limited to <5000 identifiers)
Buprenorphine
Codeine
Dihydrocodeine
Dihydromorphine
Ethylmorphine
Fentanyl
Heroin
Hydrocodone
Hydromorphone	
<9> Display All Chemicals
Download Chemical Data
Excel
Download
¦Input
FOUNDBY DTXSID
Buprenorphine
Approved Name DTXSID2022705
Codeine
Approved Name DTXSID2020341
Dextromethorphan
Approved Name DTXSID3Q22908
Dihydrocodeine
Approved Name DTXSID5Q22936
Dihydromorphine
Approved Name
DTXSID7048908
Ethylmorphine
Approved Name DTXSID 1046760
~ Fentanyl
Approved Name DTXSID9023049
Heroin
Synonym
DTXSID6046761
Hydrocodone
Approved Name DTXSID8023131
Hydromorphone
Approved Name DTXSID8023133
Ketamine
Approved Name
DTXSID8023187
Meperidine
Approved Name DTXSID9023253
Methadone
Approved Name DTXSID7023273
Morphine
Approved Name DTXSID9Q23336

28
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Add Other Data of Interest
v>EPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Chemical Identifiers
*	dtxsid 0
^ Chemical Name 0
~ DTXCID O
< CAS-RIM ^
^ InChlKey o
1 IUPAC Name 0
Structures
Mol File 0
SMILES 0
1 1 InChl String 0
*	MS-Ready SMILES 0
1 QSAR-Ready SMILES 0
Intrinsic And Predicted Properties
Molecular Formula 0
Average Mass 0
^ Monoisotopic Mass O
TEST Model Predictions 0
OPERA Model Predictions 0

INPUT
DTXSID
CASRN
MOLECULAR Ft
MONOISOTOPIC
MS READY SM
Buprenorph
DTXSID202
52485-79-7
C29H41N04
467.3035588
[H]C12CC3=C4C
Codeine
DTXSID202176-57-3
C18H21N03
299.1521435
[H]C12CC3=C4C
Dextrometh
Dr
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Related Substance Relationships
Uflitod Stnios
Er*»v«onrr>Bnt»l Protecbon
m tHA: National-icale Air
Enhanced Data Sheets
EPA: PPRTV Chernical Rl
MetFrag Input File (Beta) Q	|
—! EPA; Provisional Advisol
LI ToxPrint single fingerprints 0			I
_ U EPA; Safer Choice Chenrl
1 1 Abstract Sifter Input File (Beta) Q		 I
r	i i_i i-r a Selecting this checkbox provides a separate Excel worksheet containing the relationship
I—i Synonyms and Identifiers	=>	r	=	r
,	_ between two chemicals. The output file includes the DTXSIDs and names/CASRNs between the rJ
4/1 Related Substance relationships Q	K	1
input list and the related chemical, Relationships include, for example,, polymer, components, ipl
ToxPrint fingerprints (ChemoTyper fi	.	r-1
salt form, transformation product and other relationships.
I .Associated ToxCast Assays 0			—--	—		J-l
A
B
C
D
E

1
INPUT
DTXSID
PREFERRED NAME
HAS RELATIONSHIP WITH
RELATED DTXSID
RELATED PREFERRED NAh
2
xylenes
DTXSID2021446
Xylenes
Transformation Product
DTXSID40176394
N-Benzoyl alanine
3
xylenes
DTXSID2021446
Xylenes
Component
DTXSID6026298
m-Xylene
4
xylenes
DTXSID2Q21446
Xylenes
Component
DTXSID30218Q7
o-Xylene
5
xylenes
DTXSID2021446
Xylenes
Component
DTXSID2021868
p-Xylene
6
xylenes
DTXSID2021446
Xylenes
Predecessor: Component
DTXSID9021421
Xylenes; defined mixture 1
7
xylenes
DTXSID2021446
Xylenes
Predecessor: Component
DTXSID7021447
Xylenes: defined mixture 2
8
xylenes
DTXSID2021446
Xylenes
Predecessor: Component
DTXSID30891529
Total Petroleum Hydrocarbons
9
xylenes
DTX3ID2021446
Xylenes
Markush Child
DTXSID3021807
o-Xylene
10
xylenes
DTXSID2Q21446
Xylenes
Markush Child
DTXSID6026298
m-Xylene
11
xylenes
DTXSID2021446
Xylenes
Markush Child
DTXSID2021868
p-Xylene
-------
Conclusion
AEPA
United Slates
Erw*ronrr>ont»l Protection
An«"cy
Building an integrated hub for environmental chemistry
data to serve computational toxicology
Transparent access to data and models - file
downloads, SQL data dumps and web services
Expansion of functionality to serve all data streams
generated by NCCT across the agency & community
Data QUALITY is a key
focus - ongoing curation
Ongoing API development
will provide enhanced
access to data streams
\ C^e'
,	11 List...n
Ugf
ERA'S C-ompTox
hem'CalS DaShbQg ^
Chemistry Dashboard M	t{f.
i-fUst.-.n	(User Interactions)	^
1 Other Lists iUser Interactions)
ACToR S Aggregated Public Data
j List 4	cPDat : Consumer Products & Categories,
<	Functional Use Data
ToxValDB J Summarized In Vivo Data
inVitroDB In Vitro Assay Data (ToxCast, Tox21)
ChemProo Experimental &
Predicted Property Data
'^Models i
Documentation for
Predictive Models
a j List 2
List 1
D5STOX
Chemistry Core
Substances
SRNs.N ames, ^
^'cal struct^

-------
Acknowledgements
Credit: the Research Triangle Foundation
AEPA
United Spates
Ervr-'onrnont#! Protection
EPA-RTP
•	An enormous	tea
from CCTE, espec
software development
•	Our curation	team
and focus on data
•	Multiple	centers
across the EPA
•	Many public doma
and open data contributors
-------
Contact
AEPA
Antony Williams
CCTE, US EPA Office of Research and Development,
Williams.Antonv@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
United S'alos
Ervr^onmont#! Protection
Williams etaf. J Cheminform (201719:6}
DOI 10.1186/s 13321-017-0247-6
DATABASE
0 Journal of Chemiriformatics
Open Access
#
Cross Mark
The CompTox Chemistry Dashboard: a
community data resource for environmental
chemistry
Antony J. Williams1"1 , Christopher M. Grulke1, Jeff Edwards1, Andrew D. McEachranJ, Karnel Mansouri1,2,4,
Nancy 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
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