In recent years the Center for Computational Toxicology and Exposure at the US Environmental Protection Agency has delivered a number of valuable web-based applications which provide access to a myriad of data types for hundreds of thousands of chemicals. The data include property data, in vivo and in vitro hazard data, exposure data, and numerous other data types of interest to the scientific community. To date the preeminent application delivered by the center is the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) which presently delivers data for over 1.2 million chemicals. One aspect of delivering highly functional mature production software systems is the development of proof-of-concept applications to garner community interest in novel ways of interrogating and visualizing data. These tools include the Hazard Profile and Safety Profile modules which integrate publicly available data streams into a web-based interface delivering information regarding nine categories of GHS data (the Globally Harmonized System of Classification and Labeling of Chemicals), details regarding measures of accidental release (including cleanup and disposal), and firefighting measures. This presentation will provide an overview of publicly available proof-of-concept modules and new tools in development delivering access to chemistry-related data to a variety of stakeholders. Specific examples will be provided regarding how data for PFAS chemicals and those chemicals associated with AFFF mixtures can be sourced from the tools. Disclaimer: The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the US EPA.

1. Innovative Research for a Sustainable Future
www.epa.gov/research
Sourcing chemical hazard and safety data for PFAS chemicals
via a US-EPA online chemical portal
Antony Williams1, Todd Martin1 and Valery Tkachenko2
1. Center for Computational Toxicology & Exposure, Office of Research & Development, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA
2. ScienceDataExperts LLC, Maryland, USA
2.
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Department of Defense's (DoD) Energy &
Environment Innovation Symposium
Nov. 28th – Dec. 1st , 2023
The DSSTox database (1) is the chemistry database underlying
all software applications from CCTE. This includes the publicly
available CompTox Chemicals Dashboard (2) available at the
URL: (https://comptox.epa.gov/dashboard).
Hazard Comparison Module
DSSTox and the CompTox Chemicals Dashboard
Safety Module
Description
The Center for Computational Toxicology and Exposure
(CCTE) at the US-EPA has delivered web-based applications
delivering data which include properties, in vivo and in vitro
hazard data, exposure data, and other data types. The
CompTox Chemicals Dashboard delivers data for >1.2 million
chemicals, has been available since 2016, and has thousands
of users daily. To garner interest in novel ways of interrogating
and visualizing data, proof-of-concept tools have also been
delivered which include both Hazard and Safety Profile
modules which integrate publicly available data streams into a
web-interface delivering additional types of toxicity data, details
regarding measures of accidental release (including cleanup
and disposal), and firefighting measures.
The authors thank the data curation team for their rigorous
work in annotating and identifying information in the records.
Chemical data extraction, curation and annotation is an
essential part of this work.
The Hazard Comparison Module, already publicly accessible at:
https://www.epa.gov/comptox-tools/cheminformatics, allows for
the profiling of a set of chemicals according to various types of
toxicity data. Chemical search inputs can include the usual
identifiers of CASRN, names or DTXSID identifiers.
Other Cheminformatics Modules
Acknowledgements
Disclaimers
The views expressed in this poster are those of the authors and do
not necessarily reflect the views or policies of the US EPA.
References
1. EPA’s DSSTox database: History of development of a curated
chemistry resource supporting computational toxicology research:
https://doi.org/10.1016/j.comtox.2019.100096
2. The CompTox Chemistry Dashboard: a community data resource
for environmental chemistry: https://doi.org/10.1186/s13321-017-
0247-6
3. An automated framework for compiling and integrating chemical
hazard data: https://doi.org/10.1007/s10098-019-01795-w
A new safety module, not yet publicly accessible, is presently in
development and does for Safety profiling what is offered for
Hazard profiling. Following input of a set of chemicals for
searching the safety profile provides access to data of particular
interest to emergency responders and onsite coordinators
The Hazard Comparison and Safety modules are integrated to other
modules including an “identifier search module, a structure,
substructure and similarity search module, and a QSAR prediction
platform. A typical workflow would include searching all chemicals
structures associated with DSSTox using either a substructure or
similarity search against the DSSTox content of 1.2 million
chemicals, and passing the resulting hitlist over to the Hazard or
Safety profiling modules in order to generate the relevant reports.
Chemical registrations
include mappings to
relevant identifiers such as
CASRNs, chemical names
and chemical structures.
Chemical curation includes
harvesting of data from
public domain databases,
including PubChem, ECHA’s database and other resources.
Thorough processes are applied to curate and expand
chemical substance registrations to release in the Dashboard.
In the figure above the structure of Atrazine was retrieved from a
name-based search, edited to the triazine substructure in the
drawing canvas, and then searched for all chemicals above a
Tanimoto similarity of 0.6, giving a total of 94 records as a hit list.
The figure above shows a hazard profile subset of 5 chemicals,
form an input of 365 chemicals, processed in less then 60 secs,
to show different types of toxicity data. The Very High (VH),
High (H), Medium (M), Low (L) and Inconclusive (I).data are
profiled according to a trumping scheme defined in (3). Data
can be exported into an Excel file or SDF file for storage.