Predicting low density polyethylene-water partition coefficients based on pp-LFER and QSPR models using molecular descriptors

被引：10

作者：

Zhu, Tengyi ^{[1
]}

Chen, Wenxuan ^{[1
]}

Wu, Jing ^{[2
]}

Singh, Rajendra Prasad ^{[3
]}

Yan, Bipeng ^{[1
]}

机构：

[1] Yangzhou Univ, Sch Environm Sci & Engn, Jiangsu Prov Lab Water Environm Protect Engn, Yangzhou 225127, Jiangsu, Peoples R China

[2] Yangzhou Univ, Guangling Coll, Yangzhou 225127, Jiangsu, Peoples R China

[3] Southeast Univ, Sch Civil Engn, Nanjing 210096, Peoples R China

来源：

FLUID PHASE EQUILIBRIA | 2020年 / 506卷 / 506期

基金：

中国国家自然科学基金;

关键词：

HOCs; LDPE-Water partition coefficient; pp-LFER; QSPR; Applicability domain; HYDROPHOBIC ORGANIC-CHEMICALS; DIFFERENT VALIDATION CRITERIA; REAL EXTERNAL PREDICTIVITY; QSAR MODELS; ORGANOSILICON COMPOUNDS; PASSIVE SAMPLERS; SORPTION; SOLUBILITY; PARENT; SETS;

D O I：

10.1016/j.fluid.2019.112374

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The partition coefficients of chemicals between sorbent material and water (KPE-w) are important to determine water phase chemical concentrations using passive sampling devices. Due to the wide application of low density polyethylene (LDPE) films, the polyparameter linear free energy relationship (pp-LFER) and quantitative structure property relationship (QSPR) models were established for predicting KPE-w values. With the pp-LFER model, V (McGowan's molar volume), B (hydrogen bond acceptor capacity) and A (hydrogen bond donor capacity) were screened as significant variables. However, this model had low correlation coefficient (R-2) and cross-validation coefficient (Q(2)). To comprehensively study the mechanisms of the partition process, a QSPR model with 4 influential descriptors (CrippenLogP (Crippen octanol-water partition coefficient), CIC0 (neighborhood symmetry of 0-order), MATS3i (Moran autocorrelation-lag3/weighted by first ionization potential) and A (hydrogen bond donor capacity)) was developed. The values of R-2 and Q(2) ranged from 0.771 to 0.921 and 0.739 to 0.912, respectively, indicating that both models had good predictive capacity and robustness. Mechanism interpretation indicated that the elements influencing the distribution procedure between LDPE and water were the McGowan's molar volume and hydrophobic interactions. In the present study, a superb model was established to predict the log KPE-w values for a wide range of common hydrophobic organic pollutants. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：9