A NEW METHOD FOR THE ESTIMATION OF THE AQUEOUS SOLUBILITY OF ORGANIC-COMPOUNDS

被引：87

作者：

BODOR, N

HUANG, MJ

机构：

[1] Center for Drug Discovery, College of Pharmacy, J. H. M. Health Center, University of Florida, Gainesville, Florida, 32610

来源：

JOURNAL OF PHARMACEUTICAL SCIENCES | 1992年 / 81卷 / 09期

关键词：

D O I：

10.1002/jps.2600810924

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Using a semiempirical quantum chemical method (AM1), various properties (dipole moment, charge distribution, geometrical parameters, etc.) of 331 compounds were calculated. Various linear functions of these properties and their combinations were fitted to reproduce experimental aqueous solubilities. An 18-parameter function was derived that is reasonably simple, yet appears to be able to describe the aqueous solubilities of a wide range of organic compounds. The parameter set is essentially the one used in a recent similar study of octanol-water partition coefficients. The derived equation has important predictive value.

引用

页码：954 / 960

页数：7

共 36 条

[1] CORRELATION AND ESTIMATION OF AQUEOUS SOLUBILITIES OF HALOGENATED BENZENES [J].

BAKER, RJ ;

DONELAN, BJ ;

PETERSON, LJ ;

ACREE, WE ;

TSAI, CC .

PHYSICS AND CHEMISTRY OF LIQUIDS, 1987, 16 (04) :279-292

[2] WATER SOLUBILITY AND OCTANOL-WATER PARTITION-COEFFICIENTS OF ORGANICS - LIMITATIONS OF THE SOLUBILITY-PARTITION COEFFICIENT CORRELATION [J].

BANERJEE, S ;

YALKOWSKY, SH ;

VALVANI, SC .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1980, 14 (10) :1227-1229

[3] A NEW METHOD FOR THE ESTIMATION OF PARTITION-COEFFICIENT [J].

BODOR, N ;

GABANYI, Z ;

WONG, CK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (11) :3783-3786

[4]

BODOR N, 1992, J PHARM SCI, V3, P272

[5] PARTITION EQUILIBRIA OF NON-IONIC ORGANIC-COMPOUNDS BETWEEN SOIL ORGANIC-MATTER AND WATER [J].

CHIOU, CT ;

PORTER, PE ;

SCHMEDDING, DW .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1983, 17 (04) :227-231

[6] PARTITIONING OF ORGANIC-COMPOUNDS IN OCTANOL-WATER SYSTEMS [J].

CHIOU, CT ;

SCHMEDDING, DW ;

MANES, M .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1982, 16 (01) :4-10

[7]

CHIOU CT, 1986, PARTITION COEFFICIEN, P37

[8]

DENO NC, 1960, J CHEM ENG DATA, V1, P1

[9]

DEWAR MJS, AMPAC 1 0 QCPE

[10] EVALUATION OF MODELS FOR PREDICTING TERRESTRIAL FOOD-CHAIN BEHAVIOR OF XENOBIOTICS [J].

GARTEN, CT ;

TRABALKA, JR .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1983, 17 (10) :590-595

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