Universal organic solvent-water partition coefficient model

Authors
Torrens, F
Citation
F. Torrens, Universal organic solvent-water partition coefficient model, J CHEM INF, 40(2), 2000, pp. 236-240
Citations number
43
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
2
Year of publication
2000
Pages
236 - 240
Database
ISI
SICI code
0095-2338(200003/04)40:2<236:UOSPCM>2.0.ZU;2-X
Abstract
A method that permits a semiquantitative estimate of the partitioning of an y solute between any two media is presented. As an example, the organic sol vent-water partition coefficients P are calculated. Program GSCAP is writte n as a version of Pascal's SCAP program. The only needed parameters are the dielectric constant and molecular volume of the organic solvent. The log P results are compared with the Pomona database. The average absolute deviat ion is 1.48 log units and the standard deviation is 1.66 log units.