QSAR Study of Nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods

查看全文 作　　者：[1]闫秀芬;[1]肖鹤鸣

机构地区：[1]Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology

出　　处：《Chinese Journal of Structural Chemistry》索引2007年第26卷第1期,共8页

基　　金：This work was supported by the National Natural Science Foundation of China (No.10576030) 摘　　要：The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, E, QNO2, QC and V were selected as the structural descriptors. The acute toxicity (–logIC50) of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships (QSARs). The results indicate that the established model based on AM1 method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals’ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals’ toxicity. 关键词：硝基苯定量结构活性关系毒性化学结构化学分析方法

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QSAR Study of Nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods

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