United States
Environmental
Protection Agency
Accessing integrated chemistry and toxicology data via the
US-EPA CompTox Chemicals Dashboard
Antony Williams, Chris Grulke, Richard Judson, Ann Richard, Katie Paul-Friedman,
SETAC 2019 m
Toronto, CAN £.¦<
November 3-7, 2019 HI
Jeremy Dunne and Jeff Edwards
U.S. Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, Research Triangle Park, NC
ORCID: 0000-0002-2668-4821
Antony Williams I williams.antony@epa.gov I 919-541-1033
Problem Definition and Goals
Problem: There is limited access online to freely available and highly
curated data to support environmental science research.
Goals: Provide access to a rich collection of data for ~875,000
chemical substances. Deliver the data via a simple to use web-based
interface supporting diverse types of data associated with
environmental chemistry, and specifically computational toxicology.
Provide support for substances that can be represented as chemical
structures as well as for Unknown or Variable Composition, Complex
Reaction Products and Biological Materials (UVCB substances). Make
the data available as downloadable Open data for repurposing and
reuse in other applications.
The US-EPA Center for Computational Toxicity and Exposure (CCTE)
has been generating data and building software applications and web-
based chemistry databases for over a decade. During this period the
center has analyzed thousands of chemicals in hundreds of bioassays,
has researched high-throughput physicochemical property
measurements and investigated approaches for high throughput
toxicokinetics. Over the past few years some of the data have been
delivered through prototype web-based "dashboards" for public
consumption. The latest of these web applications, the CompTox
Chemicals Dashboard, is an integrated access point to obtain
information associated with 875,000 chemical substances and
providing experimental and predicted data of various types. This
includes physicochemical and fate and transport data, bioactivity data,
exposure data and integrated literature searches. Real-time
predictions and generalized read-across are possible and advanced
search capabilities are available to support EPA-related projects
including mass spectrometry non-targeted analysis. The dashboard is
also an integration hub for ~70 public resources using cross website
linking. This helps the user navigate to other data and information for a
particular chemical on other websites. The application also provides
integrated literature searches for chemical related information using
Google Scholar and PubMed, A batch search also allows users to
search using inputs of thousands of chemical names or CAS Registry
Numbers and download details regarding the availability of bioassay,
exposure and toxicity data. This poster provides an overview of the
CompTox Chemicals Dashboard and the efforts to provide a seamless
experience for both chemists and toxicologists. This abstract does not
necessarily represent the views or policies of the U.S. Environmental
Protection Agency.
The CompTox Chemicals Dashboard
Batch Search
The landing page of the
dashboard is a simple text entry
box allowing a type-ahead search
for systematic, trade and trivial
names, CAS Registry Numbers
and InChls.
Dashboard Entry Page
Where possible, links are
provided to related Wikipedia
articles. An associated mol file is
available for download to the
desktop, and a summary report
containing record data can be
provided as a PDF file.
Chemical Properties Panel
The Toxicity Values tab provides
access to data assembled from a
series of public resources
including EPA data (i.e. IRIS and
PPRTV reports, ToxRef DB). Data
can be downloaded as TSV and
Excel files.
Chemical Record Page: Atrazine
For records with chemical
structure representations, various
inherent properties (e.g. formula
and mass) and predicted
physicochemical properties (logP,
water solubility etc.) are provided.
Bioassays: ToxCast Data
Toxicity Values Panel
The ToxCast Bioassay data
measured over the past decade is
accessible via the dashboard
under the Bioassays Tab.
PubChem bioassays data are
also available. Data can be
downloaded as Excel files.
Batch searching has been
delivered to allow a user to search
for thousands of chemicals, using
names, CAS Registry Numbers,
InChl Keys, molecular formulae or
masses.
Batch Search: Input Parameters
The user can choose to export in
multiple formats including Excel,
TSV, SDF format. Multiple data
types can be included - property
data, hazard data (human and
eco), bioassay data, identifiers etc.

Batch Search: Excel Export

Batch Search: Export Parameters
Excel files can be populated with
various forms of data, from the
multiple databases underpinning
the dashboard, with a couple of
button clicks. The data include
hyperlinked data elements in the
dashboard (highlighted in blue)
Future Work
Continue to add chemicals and maintain updates to all integrated
databases with every release. Next release is March 2020.
Structure, substructure and similarity searching is already in testing
Real-time predictions are already available but OPERA predictions
will be added in the future
References
Williams et at. The CompTox Chemistry Dashboard: a community
data resource for environmental chemistry, J, Cheminformatics, 9,
Article number: 61 (2017), DPI: 10.1186/s13321-017-0247-6
Grulke et at. EPA's DSSTox database: History of development of a
curated chemistry resource supporting computational toxicology
research, Computational Toxicology, 12, (2019), 100096. DOI:
10.1Q16/i.comtox.2019.1Q0096
Acknowledgements
The authors would like to acknowledge specific colleagues within our
center for their contributions to the development of the dashboard: Todd
Martin, Nancy Baker, John Wambaugh, Kristin Isaacs and Kathie Dionisio.
www.epa.gov/research
Innovative Research for a Sustainable Future

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