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Quantifying Short-Chain Chlorinated Paraffin Congener Groups
Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.ORCID iD: 0000-0003-2562-7339
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Number of Authors: 7
2017 (English)In: Environmental Science and Technology, ISSN 0013-936X, E-ISSN 1520-5851, Vol. 51, no 18, 10633-10641 p.Article in journal (Refereed) Published
Abstract [en]

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 (R-2 > 0.90) with each other.

Place, publisher, year, edition, pages
2017. Vol. 51, no 18, 10633-10641 p.
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Environmental Engineering Earth and Related Environmental Sciences
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URN: urn:nbn:se:su:diva-148055DOI: 10.1021/acs.est.7b02269ISI: 000411549800041PubMedID: 28813149OAI: oai:DiVA.org:su-148055DiVA: diva2:1152930
Available from: 2017-10-26 Created: 2017-10-26 Last updated: 2017-10-26Bibliographically approved

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