Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives
- 作者：Li Zhang ; Pei-jiang Zhou ; Feng Yang ; Zhen-dong Wang
- 关键词：Mixture toxicity ; Quantum chemical parameters ; Ab initio MO methods ; QSAR ; Molecular structure
- 刊名：Chemosphere
- 出版年：2007
- 期刊代码：15_00456535
- 类别：env
- 出版时间：February 2007
- 卷：67
- 期：2
- 页码：396-401
- 文件大小：139 K
摘要
During the past decades, the Quantitative structure–activity relationships (QSARs) have been proven to be reliable tools when little or no empirical data are available in medicinal chemistry, biochemistry, toxicology, and environmental sciences. However, only few studies that quantitatively predict mixtures toxicity have been reported. In this study, the QASR models for the binary mixtures toxicity of 12 benzene and its derivatives, including eight non-polar–narcotic compounds and four polar narcotic compounds were developed, without reference to exact toxicity mechanisms of single compounds. All parameters for the QSAR studies were defined on the basis of quantum mechanical calculations and these parameters were selected by the stepwise procedure. The results of this study provided a simple means of predicting the binary mixtures toxicity from the chemical structure.