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卤代烷烃lgS和lgKow的拓扑学研究
Topological research on the lgSw and lgKow of halogenated hydrocarbons
【摘要】 应用半经验量子化学AM1法得到了36种卤代烷烃分子的优化构像,利用量子化学算法和分子图形学技术获得K ier指数、Kappa形状指数及连接性指数,将这些参数与卤代烷烃的性质关联,它们与36种卤代烷烃的辛醇/水分配系数的多元回归方程为:lgKow=-0.3400L+0.1771L+0.4440X-0.0982X+0.2794X+0.126K2+0.920;与其溶解度的多元回归方程为:lgSw=-0.4470L+0.1681L+1.7470X-1.0621X-0.8322X+0.5586X+0.269K2-0.684。两个方程的相关系数均在0.94以上。
【Abstract】 36 halogenated hydrocarbons were optimized by AM1,then the technique of molecule graphics and AM1 was used to acquire the Kier index,Kappa shape index and connectivity index.The lgKow,for the 36 halogenated hydrocarbons,was correlated with these parameters,and the multiple regression equations were obtained as follows:lgKow=-0.3400L+0.1771L+0.4440X-0.0982X+0.2794X+0.126K2+0.920.The lgSw,for the 36 halogenated hydrocarbons,was also correlated with the following multiple regression equations:lgSw=-0.4470L+0.1681L+1.7470X-1.0621X-0.8322X+0.5586X+0.269K2-0.684.The results show that all the correlation coefficients are larger than 0.94.
【Key words】 topological parameter; QSPR; lgS_w; lgK_ow; halogenated hydrocarbons;
- 【文献出处】 南京工业大学学报(自然科学版) ,Journal of Nanjing University of Technology(Natural Science Edition) , 编辑部邮箱 ,2006年04期
- 【分类号】O621.13
- 【被引频次】6
- 【下载频次】65