正辛醇/水分配系数的测定及估算方法

Methods for determing and estimating octanol-water partition coefficient of organic compounds

介绍了正辛醇/水分配系数的测定和估算方法。将现有的测定方法分成直接法和间接测定法进行了介绍和评价。直接法主要介绍了摇瓶法、两相滴定法和萃取法;间接法主要介绍了产生柱法和色谱法。给出了不同测定方法的使用范围及其局限性。在估算方法介绍中,将现有的辛醇/水分配系数的估算方法按其对溶质的处理方法不同分为两大类进行了介绍,一类是以整个分子为研究对象的分子法,如摩尔体积法;另一类是根据分子的结构信息进行估算的结构性能法,如分子连接性指数法,基因贡献法。介绍了现有基团贡献法如Leo碎片常数法、Meylan和Howard的AFC基因贡献法、三水平基团贡献法、基团贡献溶剂化模型法、UNIFAC基团贡献法的优缺点及其使用局限性。提出了估算方法的发展方向。

Estimating and determining methods of octanol-water partition coefficient are reviewed and compared with each other. In this paper, the determining methods are introduced by means of classified as two classes-direct and indirect respectively. Direct methods consist of shake-flask method(including stir-flask method), two-phase titrations and extraction; Indirect methods are mainly introduced through generator column and chromatography. The limitation and specification of various of methods are picked out. In the introduction of estimation of partition coefficient, the methods are classified as two classes also. One is molecular method regarding the whole molecule as the studing object, such example as estimation partition coefficent by molecular volum; the other is structure and property method which look deeply into the structure and use the molecular structure as the studying target, such as Leo fragment, Meylan and Howard's atom/ fragment contribution method, three- level group contribution method, group contribution salvation mode, UNIFAC group contribution. The shortcoming and merit of these group contribution methods are primarily pointed out. Important topics of research work in this field are focused.