基团贡献法估算氯代化合物正辛醇-水分配系数

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基团贡献法估算氯代化合物正辛醇-水分配系数

梁英华; 陈红萍

College of Chemical Engineering and Biological Technical, Hebei Polytechnic University, Tangshan 063009, China

收稿日期:2006-11-15 修回日期:1900-01-01 出版日期:2007-10-28 发布日期:2007-10-28
通讯作者: 梁英华

Estimation of octanol-water partition coefficient of chloride hydrocarbon by group contribution method

LIANG Yinghua; CHEN Hongping

College of Chemical Engineering and Biological Technical, Hebei Polytechnic University, Tangshan 063009, China

Received:2006-11-15 Revised:1900-01-01 Online:2007-10-28 Published:2007-10-28
Contact: LIANG Yinghua

摘要/Abstract

摘要： A novel method named two-level group contribution (GC-K) method for the estimation of octanol-water partition coefficient (Kow) of chloride hydrocarbon is presented. The equation includes only normal boiling points and molecular weight of compounds. Group contribution parameters of 12 first-level groups and 7 second-level groups for Kow are obtained by correlating experimental data of three types including 57 compounds. By comparing the estimation results of the first-level with that of the two-level groups, it was observed that the latter is better with the addition of the modification of proximity effects. When compared with Marrero’s three-level group contribution approach and atom-fragment contribution method (AFC), the accuracy of the average relative error of GC-K by first-level groups is 7.20% and is preferred to other methods.

关键词: chloride hydrocarbon;group contribution;octanol-water partition coefficient

Abstract: A novel method named two-level group contribution (GC-K) method for the estimation of octanol-water partition coefficient (Kow) of chloride hydrocarbon is presented. The equation includes only normal boiling points and molecular weight of compounds. Group contribution parameters of 12 first-level groups and 7 second-level groups for Kow are obtained by correlating experimental data of three types including 57 compounds. By comparing the estimation results of the first-level with that of the two-level groups, it was observed that the latter is better with the addition of the modification of proximity effects. When compared with Marrero’s three-level group contribution approach and atom-fragment contribution method (AFC), the accuracy of the average relative error of GC-K by first-level groups is 7.20% and is preferred to other methods.

Key words: chloride hydrocarbon, group contribution, octanol-water partition coefficient

梁英华, 陈红萍. 基团贡献法估算氯代化合物正辛醇-水分配系数[J]. , DOI: .

LIANG Yinghua, CHEN Hongping. Estimation of octanol-water partition coefficient of chloride hydrocarbon by group contribution method[J]. , DOI: .

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