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Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models
Environmental Science & Technology ( IF 11.4 ) Pub Date : 2020-11-18 , DOI: 10.1021/acs.est.0c06506
Satoshi Endo 1 , Jort Hammer 1
Affiliation  

Chlorinated paraffins (CPs) are highly complex mixtures of polychlorinated n-alkanes with differing chain lengths and chlorination patterns. Knowledge on physicochemical properties of individual congeners is limited but needed to understand their environmental fate and potential risks. This work used a sophisticated but time-demanding quantum chemically based method COSMO-RS and a fast-running fragment contribution approach to enable prediction of partition coefficients for a large number of short-chain chlorinated paraffin (SCCP) congeners. Fragment contribution models (FCMs) were developed using molecular fragments with a length of up to C4 in CP molecules as explanatory variables and COSMO-RS-calculated partition coefficients as training data. The resulting FCMs could quickly provide COSMO-RS predictions for octanol–water (Kow), air–water (Kaw), and octanol–air (Koa) partition coefficients of SCCP congeners with an accuracy of 0.1–0.3 log units root-mean-squared errors. The FCM predictions for Kow agreed with experimental values for individual constitutional isomers within 1 log unit. The distribution of partition coefficients for each SCCP congener group was computed, which successfully reproduced experimental log Kow ranges of industrial CP mixtures. As an application of the developed FCMs, the predicted Kaw and Koa were plotted to evaluate the bioaccumulation potential of each SCCP congener group.

中文翻译:

通过COSMO-RS训练的片段贡献模型预测短链氯化石蜡同类物的分配系数

氯化石蜡(CPs)是具有不同链长和氯化方式的多氯化构烷烃的高度复杂混合物。关于单个同类物的理化特性的知识是有限的,但是需要了解它们的环境命运和潜在风险。这项工作使用了复杂但需要时间的基于量子化学的方法COSMO-RS和快速运行的片段贡献方法,从而能够预测大量短链氯化石蜡(SCCP)同系物的分配系数。使用长度不超过C 4的分子片段开发了片段贡献模型(FCM)CP分子中的C作为解释变量,而COSMO-RS计算的分配系数作为训练数据。由此产生的FCM可以快速提供SCCP同类物的辛醇-水(K ow),空气-水(K aw)和辛醇-空气(K oa)分配系数的COSMO-RS预测​​,精确度为0.1-0.3 log单位根-均方误差。对于FCM预测ķ OW同意为了在1个对数单位个体的结构异构体实验值。对于每个SCCP同类组分配系数的分布计算,这成功地再现实验日志 ķ工业CP混合物的范围。作为开发的FCM的应用,绘制了预测的K awK oa以评估每个SCCP同系物群体的生物蓄积潜力。
更新日期:2020-12-01
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