Publication Details

Reference Category Journals
DOI / URL link
Title (Primary) Quantifying short-chain chlorinated paraffin congener groups
Author Yuan, B.; Bogdal, C.; Berger, U.; MacLeod, M.; Gebbink, W.A.; Alsberg, T.; de Wit, C.A.;
Journal Environmental Science & Technology
Year 2017
Department ANA;
Volume 51
Issue 18
Language englisch;
POF III (all) T41;
UFZ wide themes RU3;
Abstract Accurate quantification of short-chain chlorinated paraffins (SCCPs) poses an exceptional challenge to analytical chemists. SCCPs are complex mixtures of chlorinated alkanes with variable chain length and chlorination level; congeners with a fixed chain length (n) and number of chlorines (m) are referred to as a “congener group” CnClm. Recently, we resolved individual CnClm by mathematically deconvolving soft ionization high-resolution mass spectra of SCCP mixtures. Here we extend the method to quantifying CnClm by introducing CnClm specific response factors (RFs) that are calculated from 17 SCCP chain-length standards with a single carbon chain length and variable chlorination level. The signal pattern of each standard is measured on APCI-QTOF-MS. RFs of each CnClm are obtained by pairwise optimization of the normal distribution’s fit to the signal patterns of the 17 chain-length standards. The method was verified by quantifying SCCP technical mixtures and spiked environmental samples with accuracies of 82–123% and 76–109%, respectively. The absolute differences between calculated and manufacturer-reported chlorination degrees were –0.9 to 1.0%Cl for SCCP mixtures of 49–71%Cl. The quantification method has been replicated with ECNI magnetic sector MS and ECNI-Q-Orbitrap-MS. CnClm concentrations determined with the three instruments were highly correlated (R2 > 0.90) with each other.
ID 19350
Persistent UFZ Identifier
Yuan, B., Bogdal, C., Berger, U., MacLeod, M., Gebbink, W.A., Alsberg, T., de Wit, C.A. (2017):
Quantifying short-chain chlorinated paraffin congener groups
Environ. Sci. Technol. 51 (18), 10633 - 10641