This presentation was given at the DECON conference in Charleston, SC on December 6th 2023 (https://www.epa.gov/emergency-response-research/2023-decon-conference-agenda). In recent years the Center for Computational Toxicology and Exposure at the US Environmental Protection Agency has delivered a number of valuable web-based applications which provide access to a myriad of data types for hundreds of thousands of chemicals. The data include property data, in vivo and in vitro hazard data, exposure data, and numerous other data types of interest to the scientific community. To date the preeminent application delivered by the center is the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) which presently delivers data for over 1.2 million chemicals. One aspect of delivering highly functional mature production software systems is the development of proof-of-concept applications to garner community interest in novel ways of interrogating and visualizing data. These tools include the Hazard Profile and Safety Profile modules which integrate publicly available data streams into a web-based interface delivering information regarding nine categories of GHS data (the Globally Harmonized System of Classification and Labeling of Chemicals), details regarding measures of accidental release (including cleanup and disposal), and firefighting measures. This presentation will provide an overview of publicly available proof-of-concept modules and new tools in development delivering access to chemistry-related data to a variety of stakeholders. Specific examples will be provided regarding how data for PFAS chemicals and those chemicals associated with AFFF mixtures can be sourced from the tools. Disclaimer: The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the US EPA.

1. Accessing chemical hazard and
safety data via the internet
Antony Williams1, Todd Martin1 and
Valery Tkachenko2
1. Center for Computational Toxicology & Exposure, U.S. Environmental Protection Agency
2. ScienceDataExperts Inc.
http://www.orcid.org/0000-0002-2668-4821
DECON Conference, Charleston, SC
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

2. Free-Access Cheminformatics Tools
• The Center for Computational Toxicology and
Exposure has delivered many tools to quickly
access data for chemicals
– CompTox Chemicals Dashboard (available since 2016)
(https://comptox.epa.gov/dashboard)
– Cheminformatics modules (6 PoC modules in total)
(https://www.epa.gov/chemical-research/cheminformatics)
• Hazard Profiling (public)
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3. Everything is underpinned by the
DSSTox Database
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• >1.2M substances
• Highly curated data
• Mapped relationships
• The data are made
available via the
Dashboard…

4. CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard
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• Searching 1.2M chemicals – CAS Numbers,
systematic names and synonyms, structures

5. 1 of ~1.2M Chemical Pages
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6. Chemical Lists
• 425 substance lists related to regulatory lists
• Many of interest to this group?
– 3 Chem Weapons Lists
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7. Chemical Lists
• 425 substance lists related to regulatory lists
• Many of interest to this group?
– 3 Chem Weapons Lists
– Clean Water Act Hazardous Substances
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8. Chemical Lists
• 425 substance lists related to regulatory lists
• Many of interest to this group?
– 3 Chem Weapons Lists
– Clean Water Act Hazardous Substances
– AEGLS
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9. So you can harvest data
e.g., EPA AEGLs data
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10. How to compare Hazard Data?
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• Search thousands of chemicals based on
CASRN, names and identifiers
• Harvest available data including properties,
toxicity data, chemical relationships, category
mappings, presence in lists

11. Batch Searching is a big enabler
https://pubs.acs.org/doi/10.1021/acs.jcim.0c01273
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12. How to compare Hazard Data?
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13. How to compare Hazard Data?
NOT Easy to interpret…
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14. Hazard Comparison Module
“Resolver” searching for all identifiers
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SMILES
NAMES
CAS RN
InChIKey
DTXSIDs

15. Profiling the toxicity of chemicals
MUCH easier…
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• The Hazard Comparison module profiles
toxicity across chemicals
• https://www.epa.gov/chemical-research/cheminformatics

16. Hazard Profile
On-Hover view of trumping scheme call
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17. Hazard Profile
On-click view of underlying data
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18. Easy Export of all data to Excel or SDF
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19. Free-Access Cheminformatics Tools
• The Center for Computational Toxicology and
Exposure has delivered many tools to quickly
access data for chemicals
– CompTox Chemicals Dashboard (available since 2016)
(https://comptox.epa.gov/dashboard)
– Cheminformatics modules (6 PoC modules in total)
(https://www.epa.gov/chemical-research/cheminformatics)
• Hazard Profiling (public)
• Safety Profiling (work in progress - internal)
– Analytical Methods and Open Spectra (AMOS – internal)
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20. Hazard versus Safety Profiling
• Hazard profiling is toxicity-based comparison
of one or more chemicals
• Safety profiling is different
– Primarily concerning acute toxicity of chemicals
• GHS Classification
– Includes data of relevance to emergency responders
• Firefighting details
• Accidental release measures
• Spillage disposal and clean up
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21. Safety Profiling
(Internal Deployment only)
• New module (already testing inside EPA)
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22. Data Harvested via PubChem
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23. Vinyl Chloride Public Data
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24. Integrate Data into a Safety View
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25. Simple PDF Generation – All Data
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26. What if we had tools like this?
• Emergency Response utility is obvious…
• Consider East Palestine
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https://www.cleveland19.com/2023/
02/14/ntsb-announces-preliminary-
malfunction-that-caused-east-
palestine-train-derailment/

27. What if we had tools like this?
• Emergency Response utility is obvious…
• Consider East Palestine
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https://www.cleveland19.com/2023/
02/14/ntsb-announces-preliminary-
malfunction-that-caused-east-
palestine-train-derailment/
POLYPROPYLENE
POLYETHYLENE
Residue lube oil
VINYL CHLORIDE
DIPROPYLENE GLYCOL
PROPYLENE GLYCOL
DIETHYLENE GLYCOL
COMBUSTIBLE LIQ., NOS (ETHYLENE GLYCOL MONOBUTYL ETHER)
SEMOLINA
COMBUSTIBLE LIQ., NOS (ETHYLHEXYL ACRYLATE)
POLYVINYL
PETROLEUM LUBEOIL
POLYPROPYL GLYCOL
ISOBUTYLENE
BUTYL ACRYLATES, STABILIZED
PETRO OIL, NEC
ADDITIVES, FUEL
BALLS,CTN,M EDCL
SHEET STEEL
VEGTABLE, FROZEN
BENZENE
PARAFFIN WAX
FLAKES, POWDER
HYDRAULIC CEMENT
AUTOS PASSENGER
MALT LIQUORS

28. How easy is it to source screening
data?
FILTERED TO
VINYL CHLORIDE
DIPROPYLENE GLYCOL
PROPYLENE GLYCOL
DIETHYLENE GLYCOL
ETHYLENE GLYCOL
MONOBUTYL ETHER
POLYVINYL
POLYPROPYL GLYCOL
ISOBUTYLENE
BUTYL ACRYLATE
ETHYLHEXYL ACRYLATE
PARAFFIN WAX
POLYPROPYLENE
POLYETHYLENE
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ORIGINAL DATA
POLYPROPYLENE
POLYETHYLENE
Residue lube oil
VINYL CHLORIDE
DIPROPYLENE GLYCOL
PROPYLENE GLYCOL
DIETHYLENE GLYCOL
COMBUSTIBLE LIQ., NOS (ETHYLENE GLYCOL MONOBUTYL
ETHER)
SEMOLINA
COMBUSTIBLE LIQ., NOS (ETHYLHEXYL ACRYLATE)
POLYVINYL
PETROLEUM LUBEOIL
POLYPROPYL GLYCOL
ISOBUTYLENE
BUTYL ACRYLATES, STABILIZED
PETRO OIL, NEC
ADDITIVES, FUEL
BALLS,CTN,M EDCL
SHEET STEEL
VEGTABLE, FROZEN
BENZENE
PARAFFIN WAX
FLAKES, POWDER
HYDRAULIC CEMENT
AUTOS PASSENGER
MALT LIQUORS

29. Hazard Comparison Profiling
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30. Hazard Comparison Profiling
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31. Hazard Comparison Profiling

32. Data to Excel in <60s
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33. Safety Profile in one more click
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34. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
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35. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
– Firefighting procedures
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36. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
– Firefighting procedures
– Accidental release measures
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37. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
– Firefighting procedures
– Accidental release measures
– Transport information
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38. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
– Firefighting procedures
– Accidental release measures
– Transport information
– Toxic combustion products
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39. Safety Profiling (work-in-progress)
• Safety data includes
– GHS data
– Firefighting procedures
– Accidental release measures
– Transport information
– Toxic combustion products
– History and Incidents
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40. Historical Data can be very useful
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41. AMOS: Analytical Methods and Open
Spectra Database
• Three types of data in the database:
– Methods (regulatory, lab manuals/SOPs, publications, tech notes)
– Spectra (from public domain and our own laboratories)
– Fact Sheets (harvested from SWGDRUG and other sites)
• Currently contains >230,000 spectra, >700,000
external links, 4100 “Fact Sheets” and ~4400 methods
• ALL data are growing in number weekly at present
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42. Embedded Method PDFs
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• Vinyl Chloride – 44 methods

43. Fact Sheets, Assessments, Processes
6 Vinyl Chloride Fact Sheets
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44. Linking to actual spectra

45. Sources of Methods and Fact Sheets
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46. Conclusions
• CompTox Chemicals Dashboard supports
research at EPA in numerous ways
– Assembly, integration and curation of chemistry data
– Flexible searches – names, structures, formulae, masses
• Proof-of-Concept tools
– https://www.epa.gov/chemical-research/cheminformatics
– Hazard Profiling tool
– Safety Profiling and comparison (in testing)
– Analytical methods and open spectra database (in testing)
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47. Contact
Interested in a demo and overview of our tools?
Antony Williams
CCTE, US EPA Office of Research and Development,
Williams.Antony@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
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