EPA CompTox Chemistry Dashboard:
Data and Tools to Support Chemical and Environmental Risk Assessment
Reeder Sams, PhD National Center for Computational Toxicology US EPA Office of Research and Development
New England State Commissioners' Visit to AED June 19, 2018
Timely characterization of human and ecological risk posed by thousands of existing and emerging chemicals is a critical challenge to protect public health and the environment
- Nearly 60% of chemicals on various EPA lists have acute toxicity data, less than 30% have data on other types of toxicity
- Cost and time associated with traditional animal toxicity testing is significant
Lack of Data for Environmental Chemicals
$ 10,000,000
Economics
$ 1,000,000
CO $ 100,000
oo
$ 10,000
Gentox
a Dev Tox
Repro Tox
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M odified fro m Judson e ta l., EHP 2010
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Develop a "one-stop-shop" for data as an integration node for environmental chemical data to support EPA and partner decision making:
- Centralized location for relevant chemical safety data: - Chemistry, exposure, hazard, dosimetry
- Combination of existing data and predictive models - Publicly accessible, periodically updated, curated
Ease of access to data results in efficiency and accelerates chemical risk assessment
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In vitro dosimetry data
In vitro High Throughput Toxicokinetics (HTTK) data
Physiologically Based Pharmacokinetic (PBPK) models
Toxicity Reference (ToxRef) Database (legacy in vivo data)
Toxicity Value (ToxVal) Database Toxicity Forecasting (ToxCas Many other models
Laboratory Information Management System (LIMS) chemical library
Distributed Structure Searchable (DSSTox) Library j
Physchem prop modeling
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National Health and Nutrition Examination Survey (NHANES) biomonitoring
Functional Use Categories Non-targeted Screening Models
European Chemicals Agency (ECHA) US EPA Office of Pollution Prevention and Toxics
(OPPT) Health Canada (HC)
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* A publicly accessible website delivering:
- ~760,000 chemicals with related property data - Experimental and predicted physicochemical property data - Integration to "biological assay data" for 1000s of chemicals - Information regarding consumer products containing chemicals - Links to other agency websites and public data resources - "Literature" searches for chemicals using public resources - "Batch searching" for thousands of chemicals - Downloadable Open Data for reuse and repurposing - Many features (only highlighting a few) - Access to multiple tools (direct data interpolation and predictive) for
multiple disciplines
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EPA CompTox Chemistry Das Live Demo Time
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CompTox Chem istry Dashboar1
https://comptox.epa.gov/dashboard
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Sisct Output Formst:
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In vitro dosimetry data
Absorption. In vitro High Throughput
Distribution, Toxicokinetics (HTTK) data
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Metabolism, ELAxtcfrIeCtLiIoUnll
( A(ADDMME)E )
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Physiologically Based Pharmacokinetic (PBPK)
models
Toxicity Reference (ToxRef) Database (legacy in vivo data)
Toxicity Value (ToxVal) Database Toxicity Forecasting (ToxCast) data Many other models
Laboratory Information Management System (LIMS) chemical library
Distributed Structure Searchable (DSSTox) Library
Physchem prop modeling
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National Health and Nutrition Examination Survey (NHANES) biomonitoring
Functional Use Categories Non-targeted Screening
Models
Chemistry Dashboard
Endocrine Disruptors Screening Program (EDSP21) Dashboard
Toxicity Forecasting (ToxCast) Dashboard
European Chemicals Agency | (ECHA) US EPA Office of Pollution
Prevention and Toxics (OPPT) Health Canada (HC)
Tier 10
Screening level risk assessments
Chemical Prioritization
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An integration hub for multiple "modules"
- Experimental and predicted properties - Human and Ecological Hazard data - Exposure data - products, data in the environment - In vitro bioassay data -ToxCast/Tox21 - Literature searching - Google Scholar and PubMed - Specialized searches - mass/formula for analytical support - Batch searching and Real Time Predictions
Chemistry Dashboard integrates chemical data Used by EPA and others to support chemical safety decisions
- EPA examples: Endocrine Disruptor Screening Program in the 21st Century (EDSP21), Future (RapidTox)
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MN Department of Health Risk Assessments for Water Contaminants
CaIEPA Pesticide Assessments
Pilot study to utilize ToxCast data in drinking water contaminants of emerging concern
Prioritization for Biomonitoring CA
ToxCast data used for weight of evidence decisions regarding health effects for pesticides
Data surfaced through the CompTox Chemistry Dashboard
utilized to prioritize biomonitoring for of emerging
contaminants
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Not a comprehensive list
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EPA's CompTox Chemistry Dashboard provides access to data for ~760,000 chemicals
High quality data from ongoing curation efforts
An integration hub for multiple "modules" and tools to support multiple environmental applications
Major update to CompTox Chemistry Dashboard in August 2018
- Endocrine Disrupting Compounds (EDCs) - Per- and Polyfluoroalkyl Substances (PFAS)
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v>EPA
Antony Williams {Dashboard Architect) National Center for Computational Toxicology US EPA Office of Research and Development
919- 541-1033
wijliams.antonv@epa.gov
Monica Linnenbrink (Communications Director) National Center for Computational Toxicology US EPA Office of Research and Development
919- 541-1522
linnenbrink.monica@epa.gov
Reeder Sams Deputy Director, Acting National Center for Computational Toxicology US EPA Office of Research and Development
919- 541-0661
sams.reeder@epa.gov
The views expressed in this presentation are those o f the author and do not necessarily reflect the views o r policies o f the US EPA. 18
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