用GC-K基团贡献法估算有机化合物正辛醇/水分配系数

Estimation of Octanol-Water Partition Coefficient of Hydrocarbon by GC-K Group Contribution

提出了一种新的估算有机化合物的正辛醇/水分配系数的基团贡献法——GC-K基团贡献法,该方法仅需要物质的常压沸点和摩尔质量。将烃类、含氯化合物、含氧化合物、含氮化合物的基团划分为69个第一水平基团和47个第二水平基团,分别用烷烃、烯烃、炔烃、环烷烃、芳香烃、稠环化合物、氯代烷烃、氯代烯烃、氯代芳香烃、醇、酚、酮、醚、酯、胺、氮杂环化合物、硝基取代物共17种445个化合物的实验值进行回归,得到基团对正辛醇/水分配系数的贡献值和模型参数。分别用GC-K基团贡献法、三水基团贡献法、AFC碎片常数法和分子连接性指数法进行估算,结果GC-K基团贡献法的平均相对偏差为7.25%,优于其它3种方法。

New method named GC-K group contribution method for the estimation of the octanol-water partition coefficient of hydrocarbon is presented.The hydrocarbon is divided into 69 first-level groups and 47 second-level groups.445 compounds with experimental values are regressed.As a result,69 first-level groups and 47 second-level groups and their values to octanol-water partition coefficient are obtained.Compared with three-level group-contribution approach,atom/fragment contribution method（AFC） and molecular connectivity method,the accuracy of this method is the best.For all hydrocarbon,the average relative error of this method is 7.25%and is prior to other three methods.