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EPA CompTox Chemicals Dashboard - A chemical integration hub

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This presentation was delivered at the 2019 Product Stewardship conference in Columbus, OH on September 11th. The description of the session is below

"Mention the phrase "chemical nomenclature" and you'll likely receive more than a few head scratches and eye rolls. The fact remains, however, that these important rules, implemented by EPA under the Toxic Substances Control Act (TSCA), influence many of the products you buy every day. The existing system could benefit from improved rules and guidance.

Here are some current issues: Manufacturers can be locked into specific suppliers due to naming conventions; existing chemicals may require pre-manufacturing notices if sourced from a different organism; and outdated, sometimes incorrect names on inventory cannot be corrected by anyone other than the original notifier, a particularly difficult situation if the manufacturer is no longer in business. These issues can proliferate as more and more countries inherit nomenclature problems that started here, or develop nomenclature systems of their own.

Come and learn about existing problems, international approaches, and potential solutions to one of the fascinating, yet arcane aspects of the TSCA framework."

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EPA CompTox Chemicals Dashboard - A chemical integration hub

  1. 1. EPA CompTox Chemicals Dashboard A chemical integration hub Antony Williams US-EPA National Center for Computational Toxicology 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
  2. 2. The CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard • Integration hub for >875,000 chemical substances • Managing the complex nature of substances and identifiers – synonyms, CAS Registry Numbers • Each substance has a unique ID mapped to structure (when available), CASRN(s), multiple synonyms • Aggregated sets of chemical lists of interest • UVCB substances - unknown or variable composition, complex reaction products or biological materials – includes mappings to 2
  3. 3. CASRN or Name Search for 875,000 chemicals 3 Type-ahead search for millions of identifiers including systematic nomenclature, synonyms and CAS Registry Numbers
  4. 4. Example Record - Ergocalciferol 4
  5. 5. Ergocalciferol – Identifiers include names and CAS Total of 112 identifiers for this chemical 5
  6. 6. Systematic Names are complex and rules- based 6
  7. 7. Synonyms are simply by declaration • D-Tracetten • Ercalciol • Ergorone • Fortodyl • Geltabs • Hi-Deratol • Metadee • Mulsiferol • Mykostin • NSC 62792 • Oleovitamin D • Oleovitamin D2 • Ostelin 7 • Radiostol • Radsterin • Rodine C • Shock-ferol • Sterogyl • Uvesterol D • Viosterol • Vitavel-D • Activated ergosterol • Calciferolum • EINECS 200-014-9 • Hyperkil • Rules-based systematic names can be converted to structures (in general) • Synonyms, and many UVCB identifiers are vague and ambiguous and commonly used for “look-up” only
  8. 8. Converting Systematic Names to Structures e.g. https://opsin.ch.cam.ac.uk/ 8
  9. 9. A chemical can have many CAS Registry Numbers • There are various flavors of CAS Registry Numbers • Active • Alternate • Deleted • Some chemical substances have hundreds of deleted CAS numbers! • There are ways to map distinct structures but this is difficult for mixtures and ambiguous chemicals 9
  10. 10. Dealing with Complex Substances – e.g. PCBs 10
  11. 11. PCBs – members of the category 11
  12. 12. How does the dashboard deal with UVCBs? • n-Nonylphenol – indicated as a mixture of various sustituted forms using “Markush structure” representation 12
  13. 13. How does the dashboard deal with UVCBs? • n-Nonylphenol – indicates a mixture of substituted forms using “Markush structure” representation 13
  14. 14. But there are various nonylphenols… • 25154-52-3 General class • 104-40-5 4-n-Nonyl phenol • 84852-15-3 Branched 4-Nonyl phenols • 11066-49-2 Isononylphenols 14
  15. 15. Branched form is of interest as endocrine disruptor 15 Estradiol Branched nonylphenol
  16. 16. Dodecene – is a family.. 16
  17. 17. “Propylene Tetramer” substring search • STRING Search gives two substances • A search for “propylene tetramer” substring gives 7 substances 17
  18. 18. Dashboard Segregated Lists • Lists of chemicals to serve specific interests in chemical substance sets • TSCA Inventory, active, non- confidential • Pesticides • Lists assembled to serve projects and communities as needed 18
  19. 19. Conclusions • Dashboard is a collection of substances and data. ~875,000 and growing • Data is under constant curation • Mapped relationships between chemicals is of value for complex substances • Support for UVCB chemicals is built-in • Chemistry is complex and informatics solutions are more complete for distinct structures than complex substances 19 Data Quality Flags The category Polycyclic Aromatic Hydrocarbons

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