基团贡献法估算含氧化合物正辛醇/水分配系数  

Estimation of Octanol-Water Partition Coefficient of Oxygenous Compounds by Froup Contribution

作　　者：陈红萍[1] 徐嘉[2] 梁英华[1] 

机构地区：[1]河北理工大学化工与生物技术学院,河北唐山063009 [2]包头市市政工程管理处,内蒙古包头014030

出　　处：《河北理工学院学报》2005年第3期113-117,共5页Journal of Hebei Institute of Technology

摘　　要：提出了估算含氧化合物的正辛醇/水分配系数的基团贡献法———GC-K3基团贡献法。将含氧化合物划分为18个第一水平基团和22个第二水平基团,用162个含氧化合物的实验值回归,得到了所有基团对正辛醇/水分配系数的贡献值。分别用GC-K3基团贡献法、三水平基团贡献法和AFC碎片常数法预测含氧化合物的正辛醇/水分配系数,结果表明GC-K3的平均相对偏差为6.90%,优于其它两种方法。New method named GC-K3 group contribution method for the esxtimation of the octanol-water of oxygenous compounds is presented. The oxygenous compounds are divided into 18 first-level groups and 22 second-level groups. 162 oxygenous compounds with experimental values are correlated. As a result, 18 first-level groups and 22 second-level groups and their values to octanol-water partition coefficient are obtained. Compared with Marrero et al＇ three-level group-contribution approach and Meylan et al＇ atom/fragment contribution method （ AFC）, the accuracy of the average relative error of GC-K3 group contribution method is 6. 90% and is priority to other methods.

关 键 词：基团贡献法 正辛醇/水 分配系数 含氧化合物 参数 

分 类 号：O648[理学—物理化学]