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基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数

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迟平, 李雪花, 陈景文, 陈明明, 王亚南, 张金多, 张翼飞. 基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数[J]. 环境化学, 2011, 30(1): 366-373.
引用本文: 迟平, 李雪花, 陈景文, 陈明明, 王亚南, 张金多, 张翼飞. 基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数[J]. 环境化学, 2011, 30(1): 366-373.
shu
CHI Ping, LI Xuehua, CHEN Jingwen, CHEN Mingming, WANG Yanan, ZHANG Jinduo, ZHANG Yifei. PREDICTION OF THE PARTITION COEFFICIENTS BETWEEN SEMIPERMEABLE MEMBRANE DEVICES AND ENVIRONMENTAL MEDIA BY LINEAR SOLVATION ENERGY RELATIONSHIPS[J]. Environmental Chemistry, 2011, 30(1): 366-373.
Citation: CHI Ping, LI Xuehua, CHEN Jingwen, CHEN Mingming, WANG Yanan, ZHANG Jinduo, ZHANG Yifei. PREDICTION OF THE PARTITION COEFFICIENTS BETWEEN SEMIPERMEABLE MEMBRANE DEVICES AND ENVIRONMENTAL MEDIA BY LINEAR SOLVATION ENERGY RELATIONSHIPS[J]. Environmental Chemistry, 2011, 30(1): 366-373.
shu

基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数

  • 1.

    工业生态与环境工程教育部重点实验室, 大连理工大学环境学院, 大连, 116024

  • 基金项目:

    中央高校基本科研业务费专项资金资助.

PREDICTION OF THE PARTITION COEFFICIENTS BETWEEN SEMIPERMEABLE MEMBRANE DEVICES AND ENVIRONMENTAL MEDIA BY LINEAR SOLVATION ENERGY RELATIONSHIPS

  • 1.

    Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Science and Technology, Dalian University of Technology, Dalian, 116024, China

  • Fund Project:

  • 摘要: 半透膜采样装置(SPMD)作为一种重要的被动采样器,被用于监测有机污染物的环境水平.SPMD的采样材料是置于低密度聚乙烯"口袋"中的三油酸甘油酯.根据有机污染物在被动采样材料与环境介质之间的平衡分配系数(包括被动采样材料/空气分配系数KSA和被动采样材料/水分配系数KSW)值,可估算SPMD的采样速率,也可计算环境中污染物的浓度.但目前仅有几十个KSA和KSW值,制约着SPMD的进一步应用.本研究基于线性溶解能关系(LSER)理论,搜集和计算了污染物的LSER参数,应用多元线性回归分析,分别建立了预测KSA和KSW的LSER模型.模型覆盖的污染物类型包括:多环芳烃、多氯联苯、氯苯、氯代苯酚、有机氯农药、除虫菊酯、有机磷和有机硫化合物.模型具有较强的拟合能力、稳健性和预测能力,并能够揭示和解释污染物在被动采样材料/环境介质间分配的影响因素和机理.
    Abstract: Semi-permeable membrane devices (SPMD) are employed as a passive sampler to determine environmental levels of organic contaminants. The sampling material is triolein contained in the tube, made of low-density polyethylene. The equilibrium partition coefficients between the sampling material and the environmental media (SPMD/air partition coefficient KSA and SPMD/water partition coefficient KSW) are required to determine the sampling rates and estimate the concentrations of the pollutants. However, the deployment of SPMD is hindered by the lack of available KSA and KSW values. In this study, the LSER (linear solvation energy relationship) theory was adopted to establish predictive models for KSA and KSW. The LSER molecular descriptors were collected and calculated, and multivariate linear regression was employed for model development. The compounds covered by the developed models include polycyclic aromatic hydrocarbons, polychlorinated biphenyls, chlorinated benzenes, chlorinated phenols, organochlorine pesticides, pyrethroids, organophosphorus pesticides, and organosulfur pesticides. The LSER models have good fitting ability, robustness and predictivity. Moreover, the factors governing the partition were discussed and the mechanisms of the partition interpreted.
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  • 收稿日期:  2010-08-23
  • 刊出日期:  2011-01-15
迟平, 李雪花, 陈景文, 陈明明, 王亚南, 张金多, 张翼飞. 基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数[J]. 环境化学, 2011, 30(1): 366-373.
引用本文: 迟平, 李雪花, 陈景文, 陈明明, 王亚南, 张金多, 张翼飞. 基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数[J]. 环境化学, 2011, 30(1): 366-373.
shu
CHI Ping, LI Xuehua, CHEN Jingwen, CHEN Mingming, WANG Yanan, ZHANG Jinduo, ZHANG Yifei. PREDICTION OF THE PARTITION COEFFICIENTS BETWEEN SEMIPERMEABLE MEMBRANE DEVICES AND ENVIRONMENTAL MEDIA BY LINEAR SOLVATION ENERGY RELATIONSHIPS[J]. Environmental Chemistry, 2011, 30(1): 366-373.
Citation: CHI Ping, LI Xuehua, CHEN Jingwen, CHEN Mingming, WANG Yanan, ZHANG Jinduo, ZHANG Yifei. PREDICTION OF THE PARTITION COEFFICIENTS BETWEEN SEMIPERMEABLE MEMBRANE DEVICES AND ENVIRONMENTAL MEDIA BY LINEAR SOLVATION ENERGY RELATIONSHIPS[J]. Environmental Chemistry, 2011, 30(1): 366-373.
shu

基于线性溶解能关系预测污染物在被动采样材料与环境介质之间的分配系数

  • 1. 工业生态与环境工程教育部重点实验室, 大连理工大学环境学院, 大连, 116024
  • 收稿日期:  2010-08-23
基金项目:

中央高校基本科研业务费专项资金资助.

摘要: 半透膜采样装置(SPMD)作为一种重要的被动采样器,被用于监测有机污染物的环境水平.SPMD的采样材料是置于低密度聚乙烯"口袋"中的三油酸甘油酯.根据有机污染物在被动采样材料与环境介质之间的平衡分配系数(包括被动采样材料/空气分配系数KSA和被动采样材料/水分配系数KSW)值,可估算SPMD的采样速率,也可计算环境中污染物的浓度.但目前仅有几十个KSA和KSW值,制约着SPMD的进一步应用.本研究基于线性溶解能关系(LSER)理论,搜集和计算了污染物的LSER参数,应用多元线性回归分析,分别建立了预测KSA和KSW的LSER模型.模型覆盖的污染物类型包括:多环芳烃、多氯联苯、氯苯、氯代苯酚、有机氯农药、除虫菊酯、有机磷和有机硫化合物.模型具有较强的拟合能力、稳健性和预测能力,并能够揭示和解释污染物在被动采样材料/环境介质间分配的影响因素和机理.

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