修正的价连接性指数用于有机污染物的QSAR研究  

Study on a modified valence connectivity index for QSAR of organic pollutants

作　　者：堵锡华[1] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006

出　　处：《辽宁师范大学学报（自然科学版）》2007年第3期339-342,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：江苏省"青蓝工程"科研基金资助项目(20072);徐州市科技情报研究计划项目(20058217);徐州教育学院院长基金研究项目(200612HX001)

摘　　要：定义原子特征值iγ=(ni-1)(xc-1)Zi/(xi-1)-hi,由iγ建构一种修正的连接性指数—价连接性指数mD,并用于研究有机污染物的溶解度和辛醇/水分配系数,获得比较满意的结果,它与其他已有的拓扑指数比较,该指数结构选择性和相关性较好.通过计算8个系列84个有机污染物分子的mD值,发现mD与有机污染物溶解度和辛醇/水分配系数有良好的相关性,相关系数均在0.97以上.本法还具有计算简单,物理意义明确的特点.Atomic characteristic value（γi）is defined as γi=（ni-1）（xc-1）Zi/（xi-1）-hi.A modified connectivity index called as valence connectivity index mD is set up with the γi,and is used to study the solubility and octanol-water partition coefficients of organic pollutants.It is concluded that this index bears excellent structure selectivity and relativity when the results from index were compared with that of other ones.The mD values of 84 molecules for 8 series of organic pollutants are calculated.It is found that mD was highly correlated with the solubility and octanol-water partition coefficients for these compounds.The results show that all the correlation coefficients are larger than 0.97.It has been demonstrated that the method is easy to compute,clear in physical meaning,and convenient in applications.

关 键 词：价连接性指数 原子特征值 溶解度 辛醇/水分配系数 QSAR 

分 类 号：O625.21[理学—有机化学] O623.624[理学—化学]