Details zur Publikation

Kategorie Textpublikation
Referenztyp Zeitschriften
DOI 10.1016/0045-6535(95)00084-L
Titel (primär) Group contribution methods to estimate water solubility of organic chemicals
Autor Kühne, R. ORCID logo ; Ebert, R.-U.; Kleint, F.; Schmidt, G.; Schüürmann, G.
Quelle Chemosphere
Erscheinungsjahr 1995
Department OEC; COE
Band/Volume 30
Heft 11
Seite von 2061
Seite bis 2077
Sprache 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.

dauerhafte UFZ-Verlinkung 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