NMR and GC/MS analysis of industrial chloroparaffin mixtures.

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ID: 181768
2020
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Abstract
Chlorinated paraffins (CPs) are high-volume chemicals used worldwide in various industries as plasticizers, lubricants, and flame retardants. CPs are produced by chlorination of alkane mixtures which leads to complex products of thousands of homologs and congeners. Classic mass spectrometric analyses of CPs allow determining carbon chain lengths and degrees of chlorination while information on the substitution patterns cannot be derived. Therefore, we performed different one- and two-dimensional nuclear magnetic resonance spectroscopy (NMR) experiments, elemental analysis (EA), and gas chromatography coupled with electron capture negative ion mass spectrometry (GC/ECNI-MS) for the analysis of ten technical CP products with 42%, 52%, and 70% chlorine content from four producers. Slight differences in chlorine content but varying chain length compositions were observed for similarly labeled products from different manufacturers. Two-dimensional heteronuclear spectral quantum coherence (HSQC) measurements helped to evaluate ten structural elements in the products and confirmed the presence of geminal chlorine atoms in primary and secondary carbons in products with 70% chlorine. The variation of signal groups increased with increasing chlorine content of the products. Two-dimensional heteronuclear multiple bond coherence (HMBC) analysis of one sample and GC/ECNI-MS measurements indicated the presence of impurities (e.g., C-CPs, iso-alkanes) in different technical CP products. These methods could in future allow for better distinction of CP mixtures, and an improved trace-back of environmental CPs to the source, based on specific structural features. Additionally, further structural characterization could help in the development of more accurate analysis processes. Graphical Abstract.
Reference Key
sprengel2020nmranalytical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Sprengel, Jannik;Vetter, Walter;
Journal Analytical and bioanalytical chemistry
Year 2020
DOI
10.1007/s00216-020-02720-7
URL
Keywords
Characterization nuclear magnetic resonance spectroscopy hmbc hsqc polychlorinated n-alkanes

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