摘要
用改进的分子价连接性拓扑指数０χｈ、１χｈ研究了卤代芳烃、醇和含氮杂环化合物对生物毒性的相关性（ＱＳＡＲ），给出了相关方程。结果表明，新方法计算方便，物理意义明确，预测值与相应的实验值较吻合。
based on the adjacent matrix, the improve d valence connectivity topological index nχh was set up: nχh= (δhi·δhj·δhi……)-0.5,0χh，1χh among nχh was defined as: 0χh= ni=1(δhi)-0.5,1χh=mk= 1(δhi·δhi)-0.5 .Not only had 0χh,1χh the good diserimination between the orginal compound, but also 0χh,1χ h wa s highly correlated with -log EC50,- log C50,- log C and -LC50(R＞0.94), and the calculated values were obtained in good agreem ent with experimental data by linear regression.It has been demonstrated that δhi and 0χh or 1χh are clear in physical meaning a nd easy to compute.
关键词
有机物
生物毒性
价连接性拓扑指数
卤代芳烃
含氮杂环化合物
醇
QSAR
valence connectivity index；halogenated aromatic
alcohol
nitrogen-containing heteroxgcies
biological toxicity
QSAR
