Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media. (18th March 2021)

• Record Type: Journal Article
• Authors: Pleil, Joachim D; Lowe, Charles N; Wallace, M Ariel Geer; Williams, Antony J
• Is Part Of: Journal of breath research. Volume 15:Number 2(2021)
• Publication Date: 2021-03-18
• Subjects: non-targeted analysis -- compound identification -- chemical dashboard -- InChIKeys -- mass and formula search; Volatile organic compounds -- Analysis -- Periodicals; Clinical chemistry -- Periodicals; Bad breath -- Periodicals; Bad breath -- Treatment -- Periodicals; Bad breath -- Diagnosis -- Periodicals; 616.0756
• DOI: 10.1088/1752-7163/abdb03
• Languages: English
• ISSNs: 1752-7155

Abstract

Abstract: The U.S. EPA CompTox Chemicals Dashboard is a freely available web-based application providing access to chemistry, toxicity, and exposure data for ∼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.