拓扑指数估算氯苯胺类化合物的发光细菌毒性

Estimation of the Acute Toxicity of Chloro-Aniline Compound to Photobacterium Phosp horeum by Using Topological Index

基于化学拓扑理论,计算了14种氯代苯胺衍生物的电拓扑状态指数En、连接指数mXvP)。用多元回归研究了这些化合物的发光细菌急性毒性-lg EC50与En、mXvP的定量关系。建立了最佳的定量结构——生物活性相关(QSAR)模型,相关系数为0.981。用SPSS法检验,模型具有良好的稳健性与预测能力,其计算值与实验值基本吻合。

On the basis of the chemical topological theory, Kier＇s molecular connectivity index （mXvp） and Hall＇s elect rotopologicalstate index （En） of 14 ehloro-aniline compounds were calculated. The quantitative st ructure - bioactivity relationship （QSAR） between the acute toxicity of 14 chloro-aniline compounds to photobacterium phosphoreum and En, m X vp was investigated with multiple regression analysis. By using stepwise regression analysis, the best QSAR model was set up and the correlat coefficient was 0. 981. By using leave-one-out （LOO） of J ackknifed method, the model shows predictability androbustness , the estimated values are close to experimental datas.