新的定位基指数及连接性指数的应用

An Application of a New Orientating Group Index and Connectivity Index

在邻接矩阵基础上提出了一个新的连接性指数 X和定位基指数 T ,并计算了 1 5个酚分子的 X和 T值 ,发现 X和 T不仅对这些化合物具有较好的结构选择性 ,而且与其气相色谱保留指数 I具有较好的相关性 ,并以此建立了 X、T和 I的回归方程。所建模型预测结果和文献数据十分接近 。

A novel connectivity index X based on the adjacency matrix and orientating group index T is derived in this paper. The X and T values of 15 phenolic molecules are calculated. It is found that X and T have not only good structure selectivity but also highly correlativity of the retention indices I of gas chromatography for these compounds. Based on the results of X and T and I obtained,the X and T-I regression equations,the I of other 28 phenolic molecules,and the error analysis are discussed. The results show that the model developed can make a better agreement between predicted and observed values for the biodegradability of the tested compounds than ever before. Also, the X and T is highly correlated with the retention index of amine with the correlation coefficients larger than 0.99 . A modified jackknife test is performed to validate model robustness.