QSPR STUDIES ON VAPOR-PRESSURE, AQUEOUS SOLUBILITY, AND THE PREDICTION OF WATER-AIR PARTITION-COEFFICIENTS

Authors
KATRITZKY AR WANG YL SILD S TAMM T KARELSON M
Citation
Ar. Katritzky et al., QSPR STUDIES ON VAPOR-PRESSURE, AQUEOUS SOLUBILITY, AND THE PREDICTION OF WATER-AIR PARTITION-COEFFICIENTS, Journal of chemical information and computer sciences, 38(4), 1998, pp. 720-725
Citations number
40
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
4
Year of publication
1998
Pages
720 - 725
Database
ISI
SICI code
0095-2338(1998)38:4<720:QSOVAS>2.0.ZU;2-6
Abstract
The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative s tructure-property relationship (QSPR) approach. A five-descriptor equa tion with the squared correlation coefficient (R-2) Of 0.949 for vapor pressure and a six-descriptor equation with R-2 of 0.879 for aqueous solubility were obtained. All descriptors were derived solely from the chemical structure of the compounds. The QSPR correlation equations f or vapor pressure and aqueous solubility allow the reliable prediction of water-air partition coefficients.