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J Breath Res

Title:		Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC-MS analyses from human breath and other biological media
Author(s):		Pleil JD; Lowe CN; Wallace MAG; Williams AJ;
Address:		"Gillings School of Public Health, University of North Carolina, Chapel Hill, NC, United States of America"
Journal Title:		J Breath Res
Year:		2021
Volume:		20210318
Issue:		2
Page Number:		25001 -
DOI:		10.1088/1752-7163/abdb03
ISSN/ISBN:		1752-7163 (Electronic) 1752-7155 (Linking)
Abstract:		"The U.S. EPA CompTox Chemicals Dashboard is a freely available web-based application providing access to chemistry, toxicity, and exposure data for approximately 900 000 chemicals. Data, search functionality, and prediction models within the Dashboard can help identify chemicals found in environmental analyses and human biomonitoring. It was designed to deliver data generated to support computational toxicology to reduce chemical testing on animals and provide access to new approach methodologies including prediction models. The inclusion of mass and formula-based searches, together with relevant ranking approaches, allows for the identification and prioritization of exogenous (environmental) chemicals from high resolution mass spectrometry in need of further evaluation. The Dashboard includes chemicals that can be detected by liquid chromatography, gas chromatography-mass spectrometry (GC-MS) and direct-MS analyses, and chemical lists have been added that highlight breath-borne volatile and semi-volatile organic compounds. The Dashboard can be searched using various chemical identifiers (e.g. chemical synonyms, CASRN and InChIKeys), chemical formula, MS-ready formulae monoisotopic mass, consumer product categories and assays/genes associated with high-throughput screening data. An integrated search at a chemical level performs searches against PubMed to identify relevant published literature. This article describes specific procedures using the Dashboard as a first-stop tool for exploring both targeted and non-targeted results from GC-MS analyses of chemicals found in breath, exhaled breath condensate, and associated aerosols"
Keywords:		"Animals;Animals *Breath Tests Chromatography, Liquid Gas Chromatography-Mass Spectrometry Humans United States United States Environmental Protection Agency Volatile Organic Compounds;"
Notes:		"MedlinePleil, Joachim D Lowe, Charles N Wallace, M Ariel Geer Williams, Antony J eng England 2021/03/19 J Breath Res. 2021 Mar 18; 15(2):025001. doi: 10.1088/1752-7163/abdb03"