【摘要】 基于表征生物活性的原子点价Bi并构建芳烃类化合物的拓扑指数nL,0L,1L及指示参数N与芳烃类化合物对发光菌、大型蚤、呆鲦鱼等三种水生生物的急性毒性关联,得到了良好的相关性,相关系数依次为0.9489、0.9787、0.9648,所建QSAR模型具有良好的稳定性和预测能力,估算结果均明显优于文献方法.更多还原

【Abstract】 Based on the characteristic value of bioactivity for bonding atom i,a novel topological index nL is proposed.By the 0 L,1 L and indicator variable N,the models of quantitative structure-activity relationships(QSAR) are established for acute toxicities of substituted aromatic compounds to Photobacterium phosphoreum,Daphnia magna straus,and Pimephales promelas.Their correlation coefficients are 0.9489,0.9787 and 0.9648 respectively.The estimated results are all better than the relevant achievements in literatures.更多还原