期刊
ENVIRONMENTAL SCIENCE & TECHNOLOGY
卷 51, 期 12, 页码 7197-7207出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.est.6b06413
关键词
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资金
- United States Environmental Protection Agency [STAR RD83516602]
- National Institutes of Health [P42 ES027704]
- Society of Toxicology-Colgate Palmolive postdoctoral fellowship in in vitro toxicology
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 cheminformaticsbased 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 petroleum substances. Observed differences within a product group were indicative of batch- or manufacturer-dependent variation. We demonstrate how high-resolution analytical chemistry approaches can be used effectively to support categorization of UVCBs based on their heteroatom composition and how such data can be used in regulatory, decision-making.
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