取代芳烃对某些生物急性毒性的拓扑学研究

The Connectivity Topological Research on the Acute Toxicologies of Substituted Aromatic Compounds to Some Organisms

提出了成键原子的生物活性值(ai),并建立其连接性指数(mA).其中的0A、1A与取代芳烃对斜生栅列藻、日本长腿蛙蝌蚪、绿藻等三种生物的急性毒性关连,相关系数(R)依次为0.9516、0.9564、0.9335,优于相应文献的研究成果.证明mA与取代芳烃生物活性的相关性优于著名的Kier指数(mXv).

A novel connectivity index (mA) based on the ai, which is a characteristic value of bioactivity for bonding atom i, is proposed . 0A and 1A among mA are defined as 0A=Σai, 1A=Σ1Ak=Σ(ai·aj) respectively. The correlation coefficients (R) of 0A, 1A and the acute toxicologies of substituted aromatic compounds to three kinds of organisms (scendedesmus obliquus, rana Japonica tadpoles and green algae) are 0.9516, 0.9564, 0.9335. Their correlativities are even more ideal than those in the literature, indicating that the correlativity between mA and bioactivity of substituted aromatic compound are better than that of the famous Kier's index (mXv).