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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,基团贡献法。介绍了现有基团贡献法如Leo碎片常数法、Mcylan和Howard的AFC基团贡献法、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。
The method for the determination and estimation of n-octanol / water partition coefficient is introduced. The existing measurement methods are divided into direct method and indirect method for introduction and evaluation. Direct method mainly introduces the shake flask method, two-phase titration method and extraction method; indirect method mainly introduces the column method and chromatography. The range and limitation of different measurement methods are given. In the introduction of the estimation method, the existing octanol / water partition coefficient estimation methods are divided into two categories according to their different treatment methods of solutes. One is the molecular method that takes the whole molecule as the research object, for example, Molar volume method; the other is based on molecular structure information to estimate the structural performance of the method, such as molecular connectivity index method, the group contribution method. The advantages and disadvantages of the existing group contribution methods such as the Leo fragment constant method, the AFC group contribution method by Mcylan and Howard, the three-level group contribution method, the group contribution solvation model method, and the UNIFAC group contribution method are introduced limitation. Proposed the development direction of the estimation method.