Chlorines Are Not Evenly Substituted in Chlorinated Paraffins: A Predicted NMR Pattern Matching Framework for Isomeric Discrimination in Complex Contaminant Mixtures.

ABSTRACT: Chlorinated paraffins (CPs) can be mixtures of nearly a half-million possible isomers. Despite the extensive use of CPs, their isomer composition and effects on the environment remain poorly understood. Here, we reveal the isomeric distributions of nine CP mixtures with single-chain lengths (C_14/15) and varying degrees of chlorination. The molar distribution of C _n H_2n+2-m Cl _m in each mixture was determined using high-resolution mass spectrometry (MS). Next, the mixtures were analyzed by applying both one-dimensional ¹H, ¹³C and two-dimensional nuclear magnetic resonance (NMR) spectroscopy. Due to substantially overlapping signals in the experimental NMR spectra, direct assignment of individual i

SUBMITTER: Yuan B 

PROVIDER: S-EPMC7365351 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature