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

Fabian A. Grimm, William Russell, Yu Syuan Luo, Yasuhiro Iwata, Weihsueh A. Chiu, Tim Roy, Peter J. Boogaard, Hans B. Ketelslegers, Ivan Rusyn

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 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. (Graph Presented).

Original languageEnglish (US)
Pages (from-to)7197-7207
Number of pages11
JournalEnvironmental Science and Technology
Volume51
Issue number12
DOIs
StatePublished - Jun 20 2017
Externally publishedYes

Fingerprint

Petroleum
Mass spectrometry
mass spectrometry
chemical composition
petroleum
Ions
ion
Chemical analysis
Data visualization
Data integration
visualization
Carbon
carbon
Petroleum products
Reaction products
manufacturing
Biological materials
decision making
hydrogen
Hydrogen

ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry

Cite this

Grouping of Petroleum Substances as Example UVCBs by Ion Mobility-Mass Spectrometry to Enable Chemical Composition-Based Read-Across. / Grimm, Fabian A.; Russell, William; Luo, Yu Syuan; Iwata, Yasuhiro; Chiu, Weihsueh A.; Roy, Tim; Boogaard, Peter J.; Ketelslegers, Hans B.; Rusyn, Ivan.

In: Environmental Science and Technology, Vol. 51, No. 12, 20.06.2017, p. 7197-7207.

Research output: Contribution to journalArticle

Grimm, Fabian A. ; Russell, William ; Luo, Yu Syuan ; Iwata, Yasuhiro ; Chiu, Weihsueh A. ; Roy, Tim ; Boogaard, Peter J. ; Ketelslegers, Hans B. ; Rusyn, Ivan. / Grouping of Petroleum Substances as Example UVCBs by Ion Mobility-Mass Spectrometry to Enable Chemical Composition-Based Read-Across. In: Environmental Science and Technology. 2017 ; Vol. 51, No. 12. pp. 7197-7207.
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