Predicting the octanol solubility of organic compounds

被引：12

作者：

Admire, Brittany ^{[1
]}

Yalkowsky, Samuel H. ^{[1
]}

机构：

[1] Univ Arizona, Coll Pharm, Tucson, AZ 85721 USA

来源：

JOURNAL OF PHARMACEUTICAL SCIENCES | 2013年 / 102卷 / 07期

关键词：

solubility; thermodynamics; physicochemical properties; structure-property relationship (SPR); QSPR; WATER PARTITION-COEFFICIENTS; REGULAR SOLUTION THEORY; PHYSICOCHEMICAL PROPERTIES; HYDROXYBENZOIC ACID; PART; SOLVENTS; PARAMETERS; 1-OCTANOL; DRUGS; SULFONAMIDES;

D O I：

10.1002/jps.23561

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The molar octanol solubility of an organic nonelectrolytes can be reasonably predicted solely from its melting point provided that its liquid (or a hypothetical super-cooled liquid) form is miscible with octanol. The aim of this work is to develop criteria to determine if the real or hypothetical liquid form of a given compound will be miscible with octanol based on its molar volume and solubility parameter. Fortunately, most organic compounds (including most drugs) conform to the criteria for complete liquid miscibility, and therefore have solubilities that are proportional to their melting points. The results show that more than 95% of the octanol solubilities studied are predicted with an error of less than 1 logarithmic unit. (c) 2013 Wiley Periodicals, Inc. and the American Pharmacists Association J Pharm Sci 102:2112-2119, 2013

引用

页码：2112 / 2119

页数：8

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