定位基指数及连接性指数在酚类有机物QSRR研究中的应用

An Application of Orientating Group Index and Connectivity Index for the QSRR of Phenolic Organics

在分子图的邻接矩阵基础上提出了一个新的连接性指数 χ和定位基指数T ,并计算了 1 5个酚分子的 χ和T值 ,发现 χ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 χ、T和I的回归方程 ,利用此方程对另外 2 7个酚分子的I值进行估算 ,所建模型预测结果和文献数据十分接近 。

A novel connectivity index χ and orientating group index T based on the adiacency matrix is derived in this paper. The χ and T values of 15 phenolic molecules were calculated. It is found that χ and T not only have good structure selectivity but also have good correlation of the retention indices I of gas chromatographic for these compounds. Based on the results of χ,T and I obtained,the χ and T-I regression equations,the I of other 27 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.