DFT法用于部分取代芳烃急性毒性研究

Acute Toxicity of Some Substituted Aromatic Compounds by Using DFT Method

为探寻取代芳烃类有机物结构与毒性的关系,采用DFT-B3LYP/6-311G全优化计算获得了部分取代芳烃的量子化学参数,结合化合物疏水参数(log P)建立了取代芳烃化合物结构-生物毒性关系(QSAR)模型。通过逐步回归得到的5变量模型复相关系数(R)为0.958,标准偏差(SD)为0.313。再用留一法(Leave-one-out,LOO)交互检验对模型进行了评价,得到的复相关系数(RCV)为0.918,标准偏差(SDCV)为0.433,结果表明所建模型具有较好的稳定性和预测能力。

In order to explore the relationship between toxicity（-lg LC50） and structures of substituted aromatic compounds,quantum chemical parameters of the compounds,which was calculated after fully optimized with DFT-B3LYP/6-311 G, combined with the compound ＇s hydrophobic parameter（log P） were used for the establishment of quantitative toxicity relationship（QSAR） model. Through the method of stepwise multiple regression（SMR）,a 5-variable model of-lg LC50 was obtained. The correlation coefficient（R） of the model was 0.958 and the standard deviation（SD） of the model was 0.313. To test its stability,the model was evaluated by performing the cross validation with the leave-one-out（LOO） procedure,and the satisfactory results with correlation coefficients（RCV） of 0.918 and the standard deviation（SDCV） of 0.433 could be obtained. The results showed that the stability and predictability of the model were good.