拓扑指数估算氯苯胺类化合物对发光细菌毒性

Estimation of the Acute Toxicity of Chloro-Aniline Compound to Photobacterium Phosphoreum 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(mXpv)。用多元回归研究了这些化合物的发光细菌急性毒性(-lgEC50)与En,mXvp的定量关系。经逐步回归分析,建立了最佳的定量结构-生物活性相关(QSAR)模型,相关系数为0.979。用Jackknife法检验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 （^mXp^v） and Hall＇s electrotopological state index（En） of 14 chloro--aniline compounds were calculated. The quantitative structure--bioactivity relationship （QSAR） between the acute toxicity of 14 chloro--aniline compounds to photobacterium phosphoreum and En,^mXp^v was investigated with multiple regression analysis. By using stepwise regression analysis, the best QSAR model was set up and the correlation coefficient was 0. 979. By using leave --one- out （LOO） of Jackknifed method, the model shows predictability and robustness, the estimated values are close to experimental datas.