Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives

• Published in: Chemosphere (Oxford) 2007-02, Vol.67 (2), p.396-401
• Main Authors: Zhang, Li, Zhou, Pei-jiang, Yang, Feng, Wang, Zhen-dong
• Format: Article
• Language: English
• Subjects: Ab initio MO methods; Animal, plant and microbial ecology; Applied ecology; Applied sciences; Benzene - toxicity; Benzene Derivatives - toxicity; Biological and medical sciences; Computer Simulation; Drug Combinations; Ecotoxicology, biological effects of pollution; Exact sciences and technology; Fundamental and applied biological sciences. Psychology; General aspects; Global environmental pollution; Mixture toxicity; Molecular structure; Narcotics - toxicity; Photobacterium - drug effects; Pollution; QSAR; Quantitative Structure-Activity Relationship; Quantum chemical parameters
• ISSN: 0045-6535; 1879-1298
• DOI: 10.1016/j.chemosphere.2006.09.018

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.