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.
出处
《哈尔滨工业大学学报》
EI
CAS
CSCD
北大核心
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)
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
aromatic compound
QSAR
acute toxicity
Photobacterium phosphoreum
Daphnia magna straus
Pimephales promelas
