价连接性指数^mX与有机污染物lgK_sw的相关性

Studies on the Relationship Between Valence Connectivity Index ~mX and lgK_(sw) of Organic Pollutants

定义新的价连接性指数m XA、m XB用于有机污染物的定量结构 -活性相关性研究中 ,发现 m X与 1 38种 6个系列的有机污染物的分配系数具有良好的线性关系 ,相关方程为 :lg Ksw=0 .1 342 0 XA- 0 .1 1 72 1XA+ 0 .1 1 91 0 XB+ 0 .0 3961XB- 1 .6366,相关系数为 0 .971 3。使用相关模型对 lg Ksw的估算结果 ,非常接近或优于文献方法。本法还具有计算简单 。

The valence connectivity indexes( m X A, m X B) were used for studying on the quantitative structure activity relationship of some organic pollutants. The m X values of 138 compounds for 6 series of organic pollutants are calculated. It is found m X A and m X B are highly correlated with distribution coefficient lg K sw of the organic pollutants. The linear regression equation was: lg K sw =0.1342 0 X A-0.1172 1 X A+0.1191 0 X B +0.0396 1 X B - 1.6366, R =0.9713 The estimated results with the correlation models are close to or even more ideal than those of the document method. It has been demonstrated that the method is easy to compute,clear in physical meaning and convenient in applications.