Grouping of Petroleum Substances as Example UVCBs by Ion Mobility-Mass Spectrometry to Enable Chemical Composition-Based Read-Across

Environmental Science & Technology
Fabian A GrimmIvan Rusyn

Abstract

Substances of Unknown or Variable composition, Complex reaction products, and Biological materials (UVCBs), including many refined petroleum products, present a major challenge in regulatory submissions under the EU Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) and US High Production Volume regulatory regimes. The inherent complexity of these substances, as well as variability in composition obfuscates detailed chemical characterization of each individual substance and their grouping for human and environmental health evaluation through read-across. In this study, we applied ion mobility mass spectrometry in conjunction with cheminformatics-based data integration and visualization to derive substance-specific signatures based on the distribution and abundance of various heteroatom classes. We used petroleum substances from four petroleum substance manufacturing streams and evaluated their chemical composition similarity based on high-dimensional substance-specific quantitative parameters including m/z distribution, drift time, carbon number range, and associated double bond equivalents and hydrogen-to-carbon ratios. Data integration and visualization revealed group-specific similarities for petrol...Continue Reading

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Citations

Feb 11, 2020·Toxicological Sciences : an Official Journal of the Society of Toxicology·Yu-Syuan LuoWeihsueh A Chiu
Jun 5, 2020·Environmental Science. Processes & Impacts·Ian T CousinsZhanyun Wang
Sep 6, 2018·Nanotoxicology·Stefan SiegristJörg Huwyler
Oct 13, 2017·Journal of Separation Science·Valentina D'AtriDavy Guillarme
Jan 30, 2018·Toxicological Sciences : an Official Journal of the Society of Toxicology·Ivan Rusyn, Nigel Greene
Jan 22, 2021·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Vian PeshdaryElla Atlas
Dec 15, 2020·Environmental Toxicology and Chemistry·Alina T Roman-HubersIvan Rusyn
Jul 25, 2021·Regulatory Toxicology and Pharmacology : RTP·Abhijit S VichareBrinda Mahadevan
Aug 10, 2021·Energy & Fuels : an American Chemical Society Journal·Alina T Roman-HubersIvan Rusyn

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