Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1016/0045-6535(95)00084-L
Title (Primary) Group contribution methods to estimate water solubility of organic chemicals
Author Kühne, R. ORCID logo ; Ebert, R.-U.; Kleint, F.; Schmidt, G.; Schüürmann, G.
Source Titel Chemosphere
Year 1995
Department OEC; COE
Volume 30
Issue 11
Page From 2061
Page To 2077
Language englisch
Abstract

Group contribution methods to estimate water solubility have been studied on the basis of a test set of 694 organic nonelectrolytes, consisting of 351 liquids and 343 solids with experimental data taken from literature after critical evaluation. Derivation of a new fragmentation scheme leads to a squared correlation coefficient of 0.95 and an average absolute calculation error of 0.38 log units, which is superior to other group contribution methods currently available. Differences in performance for individual classes of compounds are discussed in detail. Solubility prediction for liquids is generally better than for solids, and the results support the inclusion of a melting point term to account for the entropy of fusion of solids.

Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=11259
Kühne, R., Ebert, R.-U., Kleint, F., Schmidt, G., Schüürmann, G. (1995):
Group contribution methods to estimate water solubility of organic chemicals
Chemosphere 30 (11), 2061 - 2077 10.1016/0045-6535(95)00084-L