取代芳烃对五种生物急性毒性的QSAR研究

提出成键原子的生物活性点价(Ai)，并建构蕴含有机物的生物活性的自相关拓扑指数(m^Q)。使用1^Q，距离指数(L)分别与16～30种取代芳烃(含F，Cl,Br,I,NO2,OH,NH2,甲氧基，甲醛基，甲酰胺基，乙酮基，烷基等)对绿藻，斜生栅列藻，日本长腿蛙蝌蚪，发光菌，呆鲦鱼等的毒性数据关联，相应二元相关系数依次为0.9361,0.9559,0.9733,0.9354,0.9599。以上QSAR模型的估算结果均于优于相应的文献成果。

The acute toxicities of substituted aromatics to five kinds of organisms and QSAR studies

A novel autocorrelation topological index (1^Q) based on the bioacivity valence (Ai) of atom i and substituent distance index (L) are derived in this paper. The quatitative structure-activity relationships (QSAR) studies are performed with the acute toxicities of 16～30 substituted aromatics (containing substituents such as : F， Cl, Br, I, NO2, OH, NH2,OCH3, CHO, CONH2, COCH3 and alkyl) and 1^Q, L. Their bivariate correlation coefficients for green algae, Scenedsmus obliquus, Rana Japonica tadpoles, Photobacterium phosphoreum, Pimephales are 0.9361, 0.9559, 0.9733, 0.9354, 0.9599 respectively. The estimated results with above QSAR models are all better than the relevant achievements of literatures.