摘要
以化学键为基础定义键连接性指数和分子键连接性指数,与以顶点为基础的价连接性指数不同,该指数同时考虑顶点原子的化学特征及键的性质。采用分子键连接性指数对多氯联苯类化合物的溶解度和辛醇/水分配系数进行相关研究,其相关系数分别达到0.9588,0.9941。使用该模型对该类化合物的溶解度及辛醇/水分配系数的进行估算,预测结果与实验值接近。而且,对模型进行的稳定性检验表明,建立的的模型是稳健的,对多氯联苯类化合物的溶解度和辛醇/水分配系数有良好的预测能力。
In this paper, bond connectivity topological index Ji based on chemical bonds was defined and molecular index S was formed by Si according to the properties of the top atoms and their bonds. J and Ji are different to valence connectivity index based on top atoms. There are good correlations between J and aqueous solubility, hydrophobic parameter of polychlorinated biphenyl congeners. The correlativity coefficients are 0.9941, 0.9588. The predicted results show the similarity with the experimental values of their aqueous solubility, hydrophobic parameter by the model. The indication of these validation studies is that the models appear reasonable and likely to give useful estimations of these polychlorinated biphenyl congeners.
出处
《武汉科技学院学报》
2003年第5期80-84,共5页
Journal of Wuhan Institute of Science and Technology
