Development of pp-LFER and QSPR models for predicting the diffusion coefficients of hydrophobic organic compounds in LDPE.
Development of pp-LFER and QSPR models for predicting the diffusion coefficients of hydrophobic organic compounds in LDPE.
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DOI：
10.1016/j.ecoenv.2020.110179
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发表时间：
2020-01
影响因子：
6.8
通讯作者：
Tengyi Zhu;Yue Jiang;Haomiao Cheng;R. Singh;Bipeng Yan
中科院分区：
文献类型：
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作者：
Tengyi Zhu;Yue Jiang;Haomiao Cheng;R. Singh;Bipeng Yan
扩散系数（D）是评价被动采样器性能和有效监测化学品浓度的重要参数。本文建立了一个多参数线性自由能关系（pp-LFER）模型和一个定量结构-性质关系（QSPR）模型，用于预测疏水性有机污染物（HOCs）在低密度聚乙烯（LDPE）中的扩散系数。120种不同化学品的数据集被用来开发这两种模型。用两个描述符（V和E）建立了pp-LFER模型，模型的统计参数显示了令人满意的结果。作为对化合物扩散行为的进一步探索，构建了包含5个描述符（ETA_Alpha、ASP-6、IC 1、TDB 6 r和ATSC 2 v）的QSPR模型，调整决定系数（R2）为0.949，交叉验证系数（Q Loo 2）为0.941。回归结果表明，两种模型均具有较好的拟合优度和稳健性。本研究证明，pp-LFER和QSPR方法可用于预测的log D值的疏水性有机化合物的适用范围内。
Diffusion coefficient (D) is important to evaluate the performance of passive samplers and to monitor the concentration of chemicals effectively. Herein, we developed a polyparameter linear free energy relationship (pp-LFER) model and a quantitative structure-property relationship (QSPR) model for the prediction of diffusion coefficients of hydrophobic organic contaminants (HOCs) in low density polyethylene (LDPE). A dataset of 120 various chemicals was used to develop both models. The pp-LFER model was developed with two descriptors (V and E) and the statistical parameters of the model showed satisfactory results. As a further exploration of the diffusion behavior of the compounds, a QSPR model with five descriptors (ETA_Alpha, ASP-6, IC1, TDB6r and ATSC2v) was constructed with adjusted determination coefficient (R 2) of 0.949 and cross-validation coefficient (Q Loo 2) of 0.941. The regression results indicated that both models had satisfactory goodness-of-fit and robustness. This study proves that pp-LFER and QSPR approaches are available for the prediction of log D values for the hydrophobic organic compounds within the applicability domain.