Prediction of water solubility of organic compounds using molecular topology.

Authors
Murcia, M Garcia-Domenech, R Castillo, ME Font, R Porcar, M Simon, VE Galvez, J
Citation
M. Murcia et al., Prediction of water solubility of organic compounds using molecular topology., AFINIDAD, 57(489), 2000, pp. 337-343
Citations number
22
Categorie Soggetti
Chemistry
Journal title
AFINIDAD
ISSN journal
00019704 → ACNP
Volume
57
Issue
489
Year of publication
2000
Pages
337 - 343
Database
ISI
SICI code
0001-9704(200009/10)57:489<337:POWSOO>2.0.ZU;2-T
Abstract
The analysis of multilinear regression has been used to search a mathematic model, able to forecast water solubility of an heterogeneous group formed by 97 organic compounds. The generation of the descriptors which characteri ze different structural aspects of the group has been realised using Molecu lar Connectivity. A linear model formed by four descriptors foresees satisf actorily the solubility of all the compounds except the raffinose.