Structure Characterization and Products Control of Technical Chlorinated Paraffins by Direct Injection Mass Spectrometry With Data Deconvolution and 1H NMR With Chemometrics Tools

TL;DR

A new cost-effective method is introduced to analyze the structure of chlorinated paraffins, helping assess their environmental impact and toxicity.

Contribution

A novel analytical method combining mass spectrometry and NMR with chemometrics for detailed structural characterization of technical chlorinated paraffins.

Findings

Direct injection mass spectrometry reveals chain length and homologous distributions in CP mixtures.

1H NMR with chemometrics clarifies chlorine distribution patterns in CPs.

The combined method provides structural insights relevant to environmental fate and toxicity of CPs.

Abstract

The diverse industrial use of chlorinated paraffins (CPs) have led to their environmental dispersion, and special attention has been paid to their ecotoxicology. Among them, short-chain chlorinated paraffins (SCCPs) have been listed as potential persistent organic pollutants (POPs). However, currently, technical CPs produced by manufacturers are usually labeled by their chlorination degree, but such structural label is not enough to reflect CPs' environmental fate and toxicity. Ecotoxicology research suggested that the chain length, chlorination degree and the chlorine distribution pattern are all factors that can determine CPs' environmental fate and toxicity. Herein, we present a cost-effective method for the structure characterization of technical CPs. By using direct injection mass spectrometry with data deconvolution, chain length distribution and homologous distribution in technical CPs mixture can be delineated. By using 1H NMR with chemometrics tools, the chlorine distribution pattern can be elaborated. Combining the abovementioned two analytical strategies, structural information at different levels that related to CPs' environmental fate and toxicities were revealed. This method is expected to be easily applied in both industry and academia, aiming for quality control of technical CPs, by permitting only nontoxic or noncarcinogenic CPs into industrial use.

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