氯代苯胺对斑马鱼的急性毒性的电性拓扑研究

基于拓扑理论计算了7种氯代苯胺分子的Kier和Hall的原子类型电性拓扑状态指数(E)f。通过多元线性回归和最佳变量子集回归方法建立了氯代苯胺对斑马鱼急性毒性(pLC5)0与其电性拓扑状态指数的最佳二元定量构效关系(QSAR)模型,其传统判定系数(R)2为0.978,逐一剔除法(LOO)的交互验证系数(Q)2为0.964。根据统计学观点,该模型具有良好的稳健性及预测能力,用该模型给出的估算值和实验值非常接近,优于相关文献的计算结果。从进入该QSAR模型的2个电性拓扑状态指数(E9,E2)6可见,所建的数学方程显示芳环内=C<及硝基中氮原子(=N≤)是影响其pLC50的主要结构因素。

QSAR Analysis of Acute Toxicity of Chloroanilines to Zebra-Fish

On the basis of topological method,Kier and Hall’s atom-type electro-topological state indices(Ef) of seven chloroanilines compounds were calculated,and Ef was used to describe the structure of chloroanilines.By using the multiple linear regression and Leaps-and-Bounds regression,a QSAR model was set up depicting the relationship between and the acute toxicity(pLC50) of chloroanilines to zebra-fish.Research with the optimal two-parameter QSAR model developed in this paper demonstrated that the model was highly reliable and of good predictive ability from the view-point of statistics.According to the parameters in the model(E9 and E26),it could be seen that the characteristics of molecular structure,such as the structural fragments = C < in the aromatic ring and = N ≤,were the major factors affecting the acute toxicity(pLC50).