芳烃类化合物结构-毒性定量构效关系  

Quantitative structure-activity relationships of aromatic compounds

作　　者：秦正龙[1] 

机构地区：[1]徐州师范大学化学系,江苏徐州221116

出　　处：《哈尔滨工业大学学报》2009年第10期243-246,共4页Journal of Harbin Institute of Technology

基　　金：江苏省自然科学基金资助项目(04KD150195)

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.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.

关 键 词：芳烃类化合物 定量结构-活性关系 急性毒性 发光菌 大型蚤 呆鲦鱼 

分 类 号：O651[理学—分析化学] X174[理学—化学]