Quantitative structure-activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

被引：23

作者：

Ma, Bin ^{[1
]}

Chen, Huaihai ^{[1
]}

Xu, Minmin ^{[1
]}

Hayat, Tahir ^{[1
]}

He, Yan ^{[1
]}

Xu, Jianming ^{[1
]}

机构：

[1] Zhejiang Univ, Coll Environm & Nat Resource Sci, Zhejiang Prov Key Lab Subtrop Soil & Plant Nutr, Hangzhou 310029, Zhejiang, Peoples R China

来源：

ENVIRONMENTAL POLLUTION | 2010年 / 158卷 / 08期

基金：

国家高技术研究发展计划(863计划); 中国国家自然科学基金;

关键词：

Effect size; Genetic algorithm; Partial least square regression; PAHs; Rhizoremediation; DIRECT PHOTOLYSIS; TOXICITY; PROFILES; SYSTEM;

D O I：

10.1016/j.envpol.2010.04.011

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：2773 / 2777

页数：5

共 33 条

[1] QSAR of anti tuberculosis drugs of INH type using graphical invariants [J].