In recent years, the growth of scientific data and the increasing need for data sharing and collaboration in the field of environmental chemistry has led to the creation of various software and databases that facilitate research and development into the safety and toxicity of chemicals. The US-EPA Center for Computational Toxicology and Exposure has been developing software and databases that have served the chemistry community for many years. Several web-based software applications have been developed at the US-EPA and made available to the community to provide access to information regarding mycotoxins. This includes related structures, experimental and predicted properties, hazard data and mass spectrometry analytical data and methods. While the primary software application from the Center is the CompTox Chemicals Dashboard almost a dozen proof-of-concept applications have been built serving various capabilities. The publicly accessible Cheminformatics Modules (https://www.epa.gov/chemical-research/cheminformatics) provides access to modules to allow for hazard comparison for sets of chemicals, structure-substructure-similarity searching and batch QSAR prediction of both physicochemical and toxicity endpoints. This presentation will provide an overview of all tools in development that provide access to mycotoxin related data and the integrated nature of the applications based on the underlying chemistry data set. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.

1. 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
Data delivery from the US-EPA Center for
Computational Toxicology and Exposure to
support mycotoxin researchers
Antony Williams1, Greg Janesch2, Tyler Carr2
and Valery Tkachenko3
1. Center for Computational Toxicology and Exposure, US-EPA, RTP, NC
2. ORAU Student Services Contractor
3. ScienceDataExperts Inc.
March 2024: Spring Fall Meeting, New Orleans, LA

2. Free-Access Cheminformatics Tools
• The Center for Computational Toxicology and Exposure has
delivered many tools including
– CompTox Chemicals Dashboard
– Proof-of-Concept cheminformatics modules
• Chemicals Hazard Profiling
• Chemical Transformations Database
• Analytical Methods and Spectra
• Chemical Safety Profiling
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3. 2
Research Projects we apply them to

4. 3
Research Projects we apply them to

5. Curating Chemistry into the DSSTox Database
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• Chemistry underpins all of our tools
• Data assembly and curation is critical
• DSSTox assembled over 25 years

6. The Charge for the Dashboard
• Develop a “first-stop-shop” for environmental chemical data to
support EPA and partner decision making:
– Centralized location for relevant chemical data
– Chemistry, exposure, hazard and dosimetry
– Combination of existing data and predictive models
– Publicly accessible, periodically updated, curated
• Easy access to data improves efficiency and ultimately
accelerates chemical risk assessment

7. CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard/

8. Detailed Chemical Pages

9. Experimental and Predicted Data
• Physchem and Fate & Transport
experimental and predicted data
• Data can be downloaded as Excel,
TSV and CSV files

10. Chemical Hazard Data

11. Hazard Data for Aflatoxin B1
• Human/eco hazard data harvested with three clicks

12. Substance Categories and Mappings
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13. Substance Categories and Mappings
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14. Integrated Modules – Abstract Sifter
https://comptox.epa.gov/dashboard/chemical/pubmed-abstract-sifter/

15. Integrated Modules – Abstract Sifter
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16. Chemical Lists

17. Chemical Lists
• Chemical lists are focused on regulations, specific research
efforts and categories
• 425 lists and growing
– TSCA Inventory
– Clean Water Act Hazardous Substances
– Consumer Products database
– Chemicals of Emerging Concern
– PFAS lists
– Mycotoxins
– …lists are versioned and updated and new lists added
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18. Some Research Projects…

19. Some Research Projects…

20. Some Research Projects…

21. Harvesting Data en masse
• Harvesting data for Mycotoxins
– Physicochemical properties
– Fate and transport
– Toxicity values
– Bioactivity data in 100s of in vitro data
– Exposure data
– Chemical identifiers
– Links to regulatory assessments

22. Batch Searching is a big enabler
https://pubs.acs.org/doi/10.1021/acs.jcim.0c01273
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23. Batch Search

24. Batch Search – Excel, CSV, SDF file

25. Batch Search

26. How to compare Hazard Data?
NOT Easy to interpret…
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27. Hazard Profile
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• Hazard Comparison module profiles toxicity across chemicals
https://www.epa.gov/chemical-research/cheminformatics

28. Hazard Profile
On-Hover view of trumping scheme call
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29. Hazard Profile
On-click view of underlying data
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30. Data to Excel in <60s
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31. EPA Measurement Data
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• Measurement data are needed to ensure chemical safety
• Characterize risk
• Regulate use & disposal
• Manage human & ecological exposures
• Ensure compliance under federal statutes
Chemical Monitoring Needs
Exposure
Assessment
Dose-
Response
Assessment
Risk
Characterization
Hazard
Identification

32. When Methods are Not Enough
• EPA is highly active in the field of non-targeted analysis
• We have been applying lots of cheminformatics approaches
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33. Our latest Analytical Project: AMOS
• Simple Vision: I want to find the best method(s) associated with a
chemical and/or class of chemicals
• Answer the question “I cannot find a method for my chemical” - HELP
• The Approach:
– Aggregate MS method documents (and adjust the definition of “what is a useful method”)
– Extract chemistry (mostly CASRN and Names)
– Map CASRN and Names to structures
– Deliver a proof-of-concept application to search a database by names, CASRNs,
InChIKeys and ultimately structure
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34. Synonyms, Abbreviations and Chemicals
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• CAS Numbers, Names
and Abbreviations can
limit what’s possible…

35. Might this be a better view?
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36. When articles are not closed access….
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37. Introducing AMOS
Analytical Methods and Spectra Database
• Three types of data in the database:
– Methods (regulatory, lab manuals and SOPs, publications, tech notes)
– Spectra (from public domain and our own laboratories)
– Monographs (harvested from SWGDRUG and other sites)
• Some methods have associated spectra
• Some data are just externally linked
• Currently contains around 263,000 spectra, 600,000 external
links, 4800 “Fact Sheets” and ~5000 methods
• Spectra – LC-MS, GC-MS, NMR
• ALL data are growing in number
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38. Where are there methods?
• Agency-based methods
– EPA, USGS, USDA, CDC, FDA, OSHA, DEA, ATSDR, NIOSH …
• ASTM and ISO methods
• Vendor application notes – Bruker, Waters, Agilent, Sciex,
Shimadzu, LECO, Thermo
• Peer-reviewed articles
• Laboratory Documents – lab manuals, SOPs
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39. A view of the methods list
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40. Embedding New Method PDFs
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41. When Methods are OPEN Access
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42. When Methods are PubMed OPEN Access
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43. Proprietary Methods for INTERNAL Access
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44. Fact Sheets – 4800 of them and growing
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45. Building a spectrum library to search against
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46. Linking to actual spectra
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47. Linking to actual spectra
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48. You want to know more…
• Lots of resources available
– Presentations: https://tinyurl.com/w5hqs55
– Communities of Practice Videos: https://rb.gy/qsbno1
– Manual: https://rb.gy/4fgydc
– Latest News: https://comptox.epa.gov/dashboard/news_info
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49. Conclusions
• Mycotoxins are a class of chemicals of interest to EPA
• The CompTox Chemicals Dashboard is public access to
DSSTox and related data containing many mycotoxins
• A number of other proof-of-concept tools are available publicly
and in development
– Structure/Substructure/Similarity searching (for 1.2 million chemicals)
– Hazard Comparison Dashboard
– AMOS: Analytical Method and Open Spectra database
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50. Contact Information
• Contact info: williams.antony@epa.gov
• Slides available at: https://www.slideshare.net/AntonyWilliams/
• Obtain articles from Google Scholar Profile
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