The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

Williams, Antony J.; Grulke, Christopher M.; Edwards, Jeff; McEachran, Andrew D.; Mansouri, Kamel; Baker, Nancy C.; Patlewicz, Grace; Shah, Imran; Wambaugh, John F.; Judson, Richard S.; Richard, Ann M.

doi:10.1186/s13321-017-0247-6

Title: The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

Journal Article · Tue Nov 28 00:00:00 EST 2017 · Journal of Cheminformatics

DOI:https://doi.org/10.1186/s13321-017-0247-6· OSTI ID:1627024

^[1]; Grulke, Christopher M. ^[1]; Edwards, Jeff ^[1]; McEachran, Andrew D. ^[2]; Mansouri, Kamel ^[3]; Baker, Nancy C. ^[4]; Patlewicz, Grace ^[1]; Shah, Imran ^[1]; Wambaugh, John F. ^[1]; Judson, Richard S. ^[1]; Richard, Ann M. ^[1]

US Environmental Protection Agency (EPA), Research Triangle Park, NC (United States). Office of Research and Development. National Center for Computational Toxicology
Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
US Environmental Protection Agency (EPA), Research Triangle Park, NC (United States). Office of Research and Development. National Center for Computational Toxicology; Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States); ScitoVation, LLC, Research Triangle Park, NC (United States)
Oak Ridge Inst. for Science and Education (ORISE), Research Triangle Park, NC (United States)

Despite an abundance of online databases providing access to chemical data, there is increasing demand for highquality, structure-curated, open data to meet the various needs of the environmental sciences and computational toxicology communities. The U.S. Environmental Protection Agency’s (EPA) web-based CompTox Chemistry Dashboard is addressing these needs by integrating diverse types of relevant domain data through a cheminformatics layer, built upon a database of curated substances linked to chemical structures. These data include physicochemical, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay data, surfaced through an integration hub with link-outs to additional EPA data and public domain online resources. Batch searching allows for direct chemical identifer (ID) mapping and downloading of multiple data streams in several diferent formats. This facilitates fast access to available structure, property, toxicity, and bioassay data for collections of chemicals (hundreds to thousands at a time). Advanced search capabilities are available to support, for example, non-targeted analysis and identifcation of chemicals using mass spectrometry. The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been aggregated over the past 15 years by both manual and auto-curation techniques within EPA’s DSSTox project. DSSTox chemical content is subject to strict quality controls to enforce consistency among chemical substance-structure identifers, as well as list curation review to ensure accurate linkages of DSSTox substances to chemical lists and associated data. The Dashboard, publicly launched in April 2016, has expanded considerably in content and user trafc over the past year. It is continuously evolving with the growth of DSSTox into high-interest or data-rich domains of interest to EPA, such as chemicals on the Toxic Substances Control Act listing, while providing the user community with a fexible and dynamic web-based platform for integration, processing, visualization and delivery of data and resources. The Dashboard provides support for a broad array of research and regulatory programs across the worldwide community of toxicologists and environmental scientists.

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Research Organization:: Oak Ridge Institute for Science and Education (ORISE), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-06OR23100

OSTI ID:: 1627024

Journal Information:: Journal of Cheminformatics, Vol. 9, Issue 1; ISSN 1758-2946

Publisher:: Chemistry Central Ltd.Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 439 works

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Examining NTA performance and potential using fortified and reference house dust as part of EPA’s Non-Targeted Analysis Collaborative Trial (ENTACT) Newton, Seth R.; Sobus, Jon R.; Ulrich, Elin M. Analytical and Bioanalytical Chemistry, Vol. 412, Issue 18 https://doi.org/10.1007/s00216-020-02658-w	journal	April 2020
Towards a holistic and solution-oriented monitoring of chemical status of European water bodies: how to support the EU strategy for a non-toxic environment? Brack, Werner; Escher, Beate I.; Müller, Erik RWTH Aachen University https://doi.org/10.18154/rwth-2018-230500	text	January 2018
CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification Djoumbou-Feunang, Yannick; Pon, Allison; Karu, Naama Metabolites, Vol. 9, Issue 4 https://doi.org/10.3390/metabo9040072	journal	April 2019
Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag Ruttkies, Christoph; Schymanski, Emma L.; Strehmel, Nadine ETH Zurich https://doi.org/10.3929/ethz-b-000354203	text	January 2019
Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs) Sha, Bo; Schymanski, Emma L.; Ruttkies, Christoph ETH Zurich https://doi.org/10.3929/ethz-b-000379529	text	January 2019
An ecotoxicological view on neurotoxicity assessment Legradi, J. B.; Di Paolo, C.; Kraak, M. H. S. Environmental Sciences Europe, Vol. 30, Issue 1 https://doi.org/10.1186/s12302-018-0173-x	journal	December 2018
Qualitative Approach to Comparative Exposure in Alternatives Assessment Greggs, William; Burns, Thomas; Egeghy, Peter Integrated Environmental Assessment and Management, Vol. 15, Issue 6 https://doi.org/10.1002/ieam.4070	journal	July 2018
A Case study on the utility of predictive toxicology tools in alternatives assessments for hazardous chemicals in children’s consumer products Smith, Marissa N.; Cohen Hubal, Elaine A.; Faustman, Elaine M. Journal of Exposure Science & Environmental Epidemiology, Vol. 30, Issue 1 https://doi.org/10.1038/s41370-019-0165-y	journal	September 2019

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
Chemistry
Computer Science
Environmental chemistry
Computational toxicology
Compound database
Data curation
Open data
Physicochemical properties
Environmental fate and transport data
Bioassay data
Toxicity data
Non-targeted analysis
Toxic Substances Control Act (TSCA)
ToxCast
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MOESM1 of The CompTox Chemistry Dashboard: a community data resource for environmental chemistry Williams, Antony; Grulke, Christopher; Edwards, Jeff https://doi.org/10.6084/m9.figshare.5643724 The current record is supplemented by this text	text	January 2017
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The CompTox Chemistry Dashboard: a community data resource for environmental chemistry Williams, Antony; Grulke, Christopher; Edwards, Jeff https://doi.org/10.6084/m9.figshare.c.3941224 The current record is supplemented by this collection	collection	January 2017
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry Hanf, Alexander https://doi.org/10.23719/1504292 The current record is supplemented by this dataset	dataset	January 2019
MOESM2 of The CompTox Chemistry Dashboard: a community data resource for environmental chemistry Williams, Antony; Grulke, Christopher; Edwards, Jeff https://doi.org/10.6084/m9.figshare.5643745 The current record is supplemented by this text	text	January 2017
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry Williams, Antony; Grulke, Christopher; Edwards, Jeff https://doi.org/10.6084/m9.figshare.c.3941224.v1 The current record is supplemented by this collection	collection	January 2017