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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.
A model that can predict the toxicity of nitrobenzene compounds was established.In this paper, various quantitative chemical parameters of 57 nitrobenzene compounds were calculated by the molecular linkage index method (MCI), and their acute toxicity LD50, LD50) .Multivariate linear regression was used to select the relevant variables to establish the oral acute toxicity prediction model in rats.The final model was: Log LD 50 = 7.68076 ~ * A-11.36188 ~ * B-1.601 ~ * CCI (n = 39, R ~ 2 = 0.9651, F = 331.91), where A is the zero order MCI, B is the first order MCI and CCI is the nuclear-core interaction.The model has good predictive ability .