硝基苯类化合物对生物急性毒性的自相关拓扑研究

Connectivity topological research on the acute toxicologies of nitrobenzenes to the organism

提出成键原子(i)的生物活性特征值(Ai),在分子图的邻接矩阵基础上,建立蕴含有机物生物活性因素的生物活性特征自相关拓扑指数mY,其中0阶指数0Y=∑Ai,1阶指数1Y=∑Ai·Aj。用1Y、指示变量(I)、距离指数(L)与35个硝基苯类化合物对黑呆头鱼的急性毒性(-lgLC50)关联,相关系数为0.9310,优于相应文献的研究结果。

A novel autocorrelation topological index (()~mY) based on A_i, which is bioactivity characteristic value for bonding atom i, is built up, ()~0Y= ∑A_i. ()~1Y=∑A_(i)·A_j. The correlation coefficients (R)of ()~1Y, indication variable (I), distance index (L) and the acute toxicologies (-lgLC_(50))of 35 nitrobenzenes to black pimephales is 0.931 0, which is better than the corresponding achievements of literatures.