The CompTox Chemicals Dashboard is a freely accessible online database created and maintained by the U.S. Environmental Protection Agency (EPA). The database provides access to multiple types of data including physicochemical properties, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay. EPA and other scientists use the data and models contained within the dashboard to help identify chemicals that require further testing and reduce the use of animals in chemical testing. The Dashboard is also used to provide public access to information from EPA Action Plans, e.g. around perfluorinated alkylated substances.[2][3]
CompTox Chemicals Dashboard
Content
Description
Chemicals database targeted towards the environmental sciences and providing access to over 875,000 chemical compounds, properties, bioassay data and associated information. Searches
Originally titled the Chemistry Dashboard, the first version was released in 2016.[4] The latest release of the database (version 3.0.5) contains manually curated data for over 875,000 chemicals and incorporates the latest data generated from the EPA's Toxicity Forecaster (ToxCast) high-throughput screening program.[5] The Chemicals Dashboard incorporates data from several previous EPA databases into one package including the ToxCast Dashboard,[6] the Endocrine Disruption Screening Program (EDSP) Dashboard[7] and the Chemical and Products Database (CPDat).[8]
The CompTox Chemicals Dashboard database contains high quality chemical structures and information that have been extensively curated and quality checked, which can be used as a resource for analytical scientists involved in structure identification.[9]
Chemical hazard data in the dashboard comes from both traditional laboratory animal studies and high-throughput screening. Biological data from high-throughput screening is generated by EPA's ToxCast program,[5] the ToxCast data in the database provides information about the assays used and their response potency and efficacy. These data can be found in the bioactivity tab.
The Chemicals Dashboard can be accessed via a web interface or sets of data within it can be downloaded for use offline. The Lists tab can be used to browse and download groups of related chemicals based on their relevance to a specific research topic (such as additives in cigarettes or chemicals demonstrating effects on neurodevelopmental effects) or the specific assay endpoints they are covered by.
Within the online dashboard searches can be performed by product/use categories, assay/gene, systematic name, synonym, CAS number, DSSTox Substance ID or InChiKey. Under the Advanced Search tab chemicals can be searched based on their mass or molecular formula. Searches can also be performed for groups of chemicals based on Chemical Name CASRN, InChIKey, DSSTox Substance ID, DSSTox Compound ID, InChIKey Skeleton, MS-Ready Formula, Exact Formula, or Monoisotopic Mass using the batch search function.
Other Functions
Abstract Sifter module
An automated read-across tool called Generalized Read-Across (GenRA) is integrated into The Chemicals Dashboard. GenRA is designed to keep the expert consideration inherent in the read-across method, but automate the chemical selection process to help predict toxicity.[10]
The Dashboard also has the capability to search existing scientific literature sources such as PubMed, via a web-based version of the "Abstract Sifter",[11]Google Scholar and reports from EPA's Provisional Peer Reviewed Toxicity Values (PPRTV) and the EPA Integrated Risk Information System (IRIS).
Real-time QSAR prediction for multiple physicochemical property and toxicity endpoints is available through the predictions tab.
Supporting mass spectrometry
MS-Ready relationships
The dashboard provides support for Mass spectrometry providing searches against the chemical data contained in the database based on mass and molecular formula. The dashboard has been applied to non-targeted analysis searching for "known unknowns".[12] Both targeted mass spectrometry and non-targeted mass spectrometry are supported. The searches utilize a search based on "MS-Ready" forms of chemical compounds. Individual chemical substabces are collapsed into a form that would be detected by mass spectrometry such that salts are desalted and neutralized and multi-component chemicals are separated into their individual components.[13]
^Williams, Antony J.; et al. (2017-11-18). "The CompTox Chemistry Dashboard: a community data resource for environmental chemistry". Journal of Cheminformatics. 9 (1): 61. doi:10.1186/s13321-017-0247-6. PMC5705535. PMID 29185060.
^Keyt, Bryan; Lee, Thomas; Poplawski, Steven (27 March 2019). "EPA Announces Per- and Polyfluoroalkyl Substances (PFAS) Action Plan: Overview and Next Steps". JD Supra. Retrieved 21 April 2019.
^Patlewicz, G; et al. (Jan 2019). "A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing". Environmental Health Perspectives. 127 (1): 014501. doi:10.1289/EHP4555. PMC6378680. PMID 30632786.
^Williams, Antony J.; Grulke, Christopher M.; Edwards, Jeff; McEachran, Andrew D.; Mansouri, Kamel; Baker, Nancy C.; Patlewicz, Grace; Shah, Imran; Wambaugh, John F. (2017-11-28). "The CompTox Chemistry Dashboard: a community data resource for environmental chemistry". Journal of Cheminformatics. 9 (1): 61. doi:10.1186/s13321-017-0247-6. ISSN 1758-2946. PMC5705535. PMID 29185060.
^ abUS EPA, ORD (2015-08-21). "Toxicity Forecasting". US EPA. Retrieved 2019-04-22.
^US EPA, ORD (2017-11-01). "Exploring ToxCast Data". US EPA. Retrieved 2019-04-22.
^US EPA, OCSPP (2015-08-14). "Endocrine Disruptor Screening Program (EDSP) in the 21st Century". US EPA. Retrieved 2019-04-22.
^US EPA, ORD (2016-08-04). "Chemical and Products Database (CPDat)". US EPA. Retrieved 2019-04-22.
^US EPA, ORD (2018-04-30). "Structure Identification Using the EPA's CompTox Chemistry Dashboard". US EPA. Retrieved 2019-04-23.
^US EPA, ORD (2018-09-25). "New GenRA Module in EPA's CompTox Dashboard Will Help Predict Potential Chemical Toxicity". US EPA. Retrieved 2019-04-23.
^Baker, N; et al. (Dec 2017). "Abstract Sifter: a comprehensive front-end system to PubMed". F1000Research. 6: 2164. doi:10.12688/f1000research.12865.1. PMC5801564. PMID 29479422.
^McEachran, AD; Sobus JR C; Williams AJ (Dec 2016). "Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard". Analytical and Bioanalytical Chemistry. 409 (7): 1729–1735. doi:10.1007/s00216-016-0139-z. PMID 27987027. S2CID 31754962.
^McEachran, AD; et al. (Aug 2018). ""MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies". Journal of Cheminformatics. 10 (1): 45. doi:10.1186/s13321-018-0299-2. PMC6117229. PMID 30167882.
January 30, 2023
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The CompTox Chemicals Dashboard is a freely accessible online database created and maintained by the U S Environmental Protection Agency EPA The database provides access to multiple types of data including physicochemical properties environmental fate and transport exposure usage in vivo toxicity and in vitro bioassay EPA and other scientists use the data and models contained within the dashboard to help identify chemicals that require further testing and reduce the use of animals in chemical testing The Dashboard is also used to provide public access to information from EPA Action Plans e g around perfluorinated alkylated substances 2 3 CompTox Chemicals DashboardContentDescriptionChemicals database targeted towards the environmental sciences and providing access to over 875 000 chemical compounds properties bioassay data and associated information SearchesContactResearch centerEnvironmental Protection AgencyLaboratoryNational Center for Computational ToxicologyPrimary citationThe CompTox Chemistry Dashboard a community data resource for environmental chemistry 1 AccessWebsitecomptox wbr epa wbr gov wbr dashboardDownload URLcomptox wbr epa wbr gov wbr dashboard wbr downloadsMiscellaneousLicensePublic DomainData releasefrequencyEvery 6 monthsCuration policyManually curatedOriginally titled the Chemistry Dashboard the first version was released in 2016 4 The latest release of the database version 3 0 5 contains manually curated data for over 875 000 chemicals and incorporates the latest data generated from the EPA s Toxicity Forecaster ToxCast high throughput screening program 5 The Chemicals Dashboard incorporates data from several previous EPA databases into one package including the ToxCast Dashboard 6 the Endocrine Disruption Screening Program EDSP Dashboard 7 and the Chemical and Products Database CPDat 8 Contents 1 Scope and Access 2 Other Functions 3 Supporting mass spectrometry 4 See also 5 ReferencesScope and Access EditThe CompTox Chemicals Dashboard database contains high quality chemical structures and information that have been extensively curated and quality checked which can be used as a resource for analytical scientists involved in structure identification 9 ToxCast bioactivity data view for Bisphenol AChemical hazard data in the dashboard comes from both traditional laboratory animal studies and high throughput screening Biological data from high throughput screening is generated by EPA s ToxCast program 5 the ToxCast data in the database provides information about the assays used and their response potency and efficacy These data can be found in the bioactivity tab The Chemicals Dashboard can be accessed via a web interface or sets of data within it can be downloaded for use offline The Lists tab can be used to browse and download groups of related chemicals based on their relevance to a specific research topic such as additives in cigarettes or chemicals demonstrating effects on neurodevelopmental effects or the specific assay endpoints they are covered by Within the online dashboard searches can be performed by product use categories assay gene systematic name synonym CAS number DSSTox Substance ID or InChiKey Under the Advanced Search tab chemicals can be searched based on their mass or molecular formula Searches can also be performed for groups of chemicals based on Chemical Name CASRN InChIKey DSSTox Substance ID DSSTox Compound ID InChIKey Skeleton MS Ready Formula Exact Formula or Monoisotopic Mass using the batch search function Other Functions Edit Abstract Sifter moduleAn automated read across tool called Generalized Read Across GenRA is integrated into The Chemicals Dashboard GenRA is designed to keep the expert consideration inherent in the read across method but automate the chemical selection process to help predict toxicity 10 The Dashboard also has the capability to search existing scientific literature sources such as PubMed via a web based version of the Abstract Sifter 11 Google Scholar and reports from EPA s Provisional Peer Reviewed Toxicity Values PPRTV and the EPA Integrated Risk Information System IRIS Real time QSAR prediction for multiple physicochemical property and toxicity endpoints is available through the predictions tab Supporting mass spectrometry Edit MS Ready relationshipsThe dashboard provides support for Mass spectrometry providing searches against the chemical data contained in the database based on mass and molecular formula The dashboard has been applied to non targeted analysis searching for known unknowns 12 Both targeted mass spectrometry and non targeted mass spectrometry are supported The searches utilize a search based on MS Ready forms of chemical compounds Individual chemical substabces are collapsed into a form that would be detected by mass spectrometry such that salts are desalted and neutralized and multi component chemicals are separated into their individual components 13 See also Edit Wikidata has the property DSSTox substance ID P3117 see uses ChEMBL PubChem Chemical database Environmental science Environmental informaticsReferences Edit Williams Antony J et al 2017 11 18 The CompTox Chemistry Dashboard a community data resource for environmental chemistry Journal of Cheminformatics 9 1 61 doi 10 1186 s13321 017 0247 6 PMC 5705535 PMID 29185060 Keyt Bryan Lee Thomas Poplawski Steven 27 March 2019 EPA Announces Per and Polyfluoroalkyl Substances PFAS Action Plan Overview and Next Steps JD Supra Retrieved 21 April 2019 Patlewicz G et al Jan 2019 A Chemical Category Based Prioritization Approach for Selecting 75 Per and Polyfluoroalkyl Substances PFAS for Tiered Toxicity and Toxicokinetic Testing Environmental Health Perspectives 127 1 014501 doi 10 1289 EHP4555 PMC 6378680 PMID 30632786 Williams Antony J Grulke Christopher M Edwards Jeff McEachran Andrew D Mansouri Kamel Baker Nancy C Patlewicz Grace Shah Imran Wambaugh John F 2017 11 28 The CompTox Chemistry Dashboard a community data resource for environmental chemistry Journal of Cheminformatics 9 1 61 doi 10 1186 s13321 017 0247 6 ISSN 1758 2946 PMC 5705535 PMID 29185060 a b US EPA ORD 2015 08 21 Toxicity Forecasting US EPA Retrieved 2019 04 22 US EPA ORD 2017 11 01 Exploring ToxCast Data US EPA Retrieved 2019 04 22 US EPA OCSPP 2015 08 14 Endocrine Disruptor Screening Program EDSP in the 21st Century US EPA Retrieved 2019 04 22 US EPA ORD 2016 08 04 Chemical and Products Database CPDat US EPA Retrieved 2019 04 22 US EPA ORD 2018 04 30 Structure Identification Using the EPA s CompTox Chemistry Dashboard US EPA Retrieved 2019 04 23 US EPA ORD 2018 09 25 New GenRA Module in EPA s CompTox Dashboard Will Help Predict Potential Chemical Toxicity US EPA Retrieved 2019 04 23 Baker N et al Dec 2017 Abstract Sifter a comprehensive front end system to PubMed F1000Research 6 2164 doi 10 12688 f1000research 12865 1 PMC 5801564 PMID 29479422 McEachran AD Sobus JR C Williams AJ Dec 2016 Identifying known unknowns using the US EPA s CompTox Chemistry Dashboard Analytical and Bioanalytical Chemistry 409 7 1729 1735 doi 10 1007 s00216 016 0139 z PMID 27987027 S2CID 31754962 McEachran AD et al Aug 2018 MS Ready structures for non targeted high resolution mass spectrometry screening studies Journal of Cheminformatics 10 1 45 doi 10 1186 s13321 018 0299 2 PMC 6117229 PMID 30167882 Retrieved from https en wikipedia org w index php title CompTox Chemicals Dashboard amp oldid 1114269095, wikipedia, wiki, book, books, library,
