Prediction of Solubility of Drugs and Other Compounds in Organic Solvents

被引：278

作者：

Abraham, Michael H. ^{[1
]}

Smith, Robert E. ^{[2
,3
]}

Luchtefeld, Ron ^{[2
]}

Boorem, Aaron J. ^{[3
]}

Luo, Rensheng ^{[4
]}

Acree, William E., Jr. ^{[5
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] US FDA, Total Diet & Pesticide Res Ctr, Lenexa, KS 66214 USA

[3] Park Univ, Dept Chem, Parkville, MO 64152 USA

[4] Univ Missouri, Dept Chem & Biochem, St Louis, MO 63121 USA

[5] Univ N Texas, Dept Chem, Denton, TX 76203 USA

来源：

JOURNAL OF PHARMACEUTICAL SCIENCES | 2010年 / 99卷 / 03期

关键词：

physicochemical properties; solubility; structure-property relationship (SPR); distribution; QSPR; CRYSTALLINE NONELECTROLYTE SOLUTES; CARBOXYLIC-ACID SOLUTES; AROMATIC-HYDROCARBONS PAHS; MATHEMATICAL CORRELATION; PARTITION-COEFFICIENTS; THERMOCHEMICAL BEHAVIOR; GAS-PHASE; PART; PARAMETER; WATER;

D O I：

10.1002/jps.21922

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We have set out a procedure for the prediction of solubilities of drugs and other compounds in a wide range of solvents, based on the Abraham solvation equations. The method requires a knowledge of solubilities of a given compound in a few solvents, as shown by our own experimental data on apocynin, diapocynin, dehydrodivanillin, and dehydrodi(methyl vanillate). The procedure is especially useful for very hydrophobic compounds such as cholesteryl acetate and cholesterol that we give as examples. Other examples include vanillin and 3,4-dichlorobenzoic acid. If the solubility in water is available, then this alone is sufficient to predict solubilities in organic solvents, provided that the Abraham descriptors are available for the compound. Predictions can be made for solubilities in some 85 solvents. (C) 2009 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 99:1500-1515, 2010

引用

页码：1500 / 1515

页数：16

共 78 条

[1] Thermodynamic method for obtaining the solubilities of complex medium-sized chemicals in pure and mixed solvents [J].