基于QSAR关系预测PCBs和部分PAHs在LDPE中的扩散系数

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Abstract

The application of low density polyethylene (LDPE) as passive sampling devices for monitoring the concentration of hydrophobic organic contaminants (HOCs) requires data on diffusion coefficients (D) for the estimation of uptake rates. Most of the diffusion coefficients are usually obtained from experimental measurements, which are not readily available for all potential pollutants. Therefore, current work aimed to establish mathematical models for predicting D values with the physicochemical properties of chemicals. To make further improvements in measuring D values, this study focused to develop a quantitative structure-activity relationship (QSAR) model for predicting diffusion coefficients. The results of stepwise multiple regression indicated that QSAR model fits well with objectives, and had robustness and predictive capacity, with the determination coefficients (R²_adj) of 0.941, cross-validation coefficients (Q²_LOO) with 0.943, and with external validation coefficient (Q²_ext) of 0.895. Mechanism interpretation suggested that the main factors governing the diffusion process in LDPE were van der Waals volumes. The results of current study provide an excellent tool for predicting D values of HOCs within the applicability domains.

Key words： hydrophobic organic contaminants (HOCs) diffusion coefficient quantitative structure-activity relationship (QSAR)

Received: 26 June 2018

PACS:

X171.5

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	Articles by authors
	ZHU Teng-yi
	JIANG Yue
	WU Jing
	CHEN Hao-miao
	HE Cheng-da

Cite this article:

ZHU Teng-yi,JIANG Yue,WU Jing等. Development of QSAR model for predicting diffusion coefficients of PCBs and PAHs in LDPE[J]. CHINA ENVIRONMENTAL SCIENCECE, 2018, 38(12): 4631-4635.

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http://www.zghjkx.com.cn/EN/ OR http://www.zghjkx.com.cn/EN/Y2018/V38/I12/4631

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