The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This involves computational and data-driven approaches that integrate chemistry, exposure and biological data. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard is a web-based application providing access to data associated with ~~875,000 chemical substances. New data are continuously added to the database on an ongoing basis, along with registration of new and emerging chemicals. This includes data extracted from the literature, identified by our analytical labs, and otherwise of interest to support specific research projects to the agency. By adding these data, with their associated chemical identifiers (names and CAS Registry Numbers), the dashboard uses linking approaches to allow for automated searching of PubMed, Google Scholar and an array of public databases. This presentation will provide an overview of the CompTox Chemicals Dashboard, how it has developed into an integrated data hub for environmental data, and how it can be used for the analysis of emerging chemicals in terms of sourcing related chemicals of interest, and deriving read-across as well as QSAR predictions in real time. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.

1. EPA CompTox Chemicals Dashboard as a
Data Integration Hub for Environmental
Chemistry Data
Antony Williams
Center for Computational Toxicology and Exposure,
U.S. Environmental Protection Agency, RTP, NC
November 2019
SETAC, Toronto, Canada
http://www.orcid.org/0000-0002-2668-4821
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. CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard
• Freely accessible website and integration hub
– Chemical substances – the majority with structures
– Searchable by chemical, product use and gene
– Experimental and predicted physicochemical property data
– Experimental and predicted fate and transport data
– Bioactivity data for the ToxCast/Tox21 project
– Literature searches for chemicals using public resources
– Links to other agency websites and public data resources
– Batch searching for thousands of chemicals
– Chemical lists of interest – pesticides, leachables, PFAS
– DOWNLOADABLE Open Data for reuse and repurposing
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3. A single application integrating…
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SEARCH
TOX DATA
BIOACTIVITY
SIMILARITY
READ-ACROSS
PUBMED
BATCH SEARCH

4. A data integration hub
LOTS of data!
• >875,000 chemicals curated over 20 years
• >700,000 toxicity data points from >30 sources
• Millions of synonyms and identifiers
• Tens of thousands of experimental data points
• Millions of QSAR prediction reports
• Millions of bioactivity data points for >4000
chemicals and hundreds of assay end points
• Searching of Pubmed’s 29 million abstracts
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