分子连接指数法预测硝基苯类化合物的毒性研究(英文)  

Toxicity prediction of nitrobenzene compounds using MCI

作　　者：孙也之[1] 闫心丽[2] 李定远[2] 王琳[1] 李佐静[2] 孟繁浩[1] 

机构地区：[1]中国医科大学药学院,辽宁沈阳110001 [2]沈阳药科大学基础学院,辽宁沈阳110016

出　　处：《计算机与应用化学》2008年第12期1485-1488,共4页Computers and Applied Chemistry

基　　金：Supported by Chinese national science foundation which Grant(30571591)~~

摘　　要：建立可以预测硝基苯类化合物毒性的模型.本文采用分子连接指数法(MCI)计算了57个硝基苯类化合物的各种定量化学参数,并研究了这些量化参数对大鼠口服急性毒性(半数致死量,LD_(50))的影响.采用多元线性回归选取相关变量,建立大鼠口服急性毒性的预测模型.最终模型为:LogLD_(50)=7.68076~*A-11.36188~*B-1.601~*CCI(n=39,R^2=0.9651,F=331.91);其中A是零阶MCI,B是一阶MCI,CCI是核-核间相互作用.经验证该模型具有良好的预测能力.To generate the predicted model which could be used to predict the toxicity of nitrobenzene compounds. With the modified method, the various quantum chemistry parameters of 57 nitrobeneze compounds were calculated with molecular connectivity index （MCI）. The effect of these parameters on the acute toxicity of nitrobeneze compounds in rats via oral LD50 （50% lethal dose concentration） was studied by QSTRs. A multiple regression analysis was applied to select the descriptors and to generate the predicted model and the obtained equations consist of one to three descriptors. The calculated molecular geometry and electronic properties were evaluated by comparison with the available experimental data （where applicable）. All parameters and topological descriptors derived from this geometry were found to be reliable. The novel model is LogLD50=7.68076^＊A-11.36188^＊B-1.601^＊CCI （n=39, R^2=0.9651, F=331.91）; where A is 0-order MCI）, B is 1-order MCI and CCI is Core-Core Interaction. The model had a good forecasting ability.

关 键 词：硝基苯类化合物 定量结构-毒性关系(QSTR) 毒性预测 分子连接指数(MCI) 

分 类 号：R927.2[医药卫生—药学]