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Title (Primary) Multivariate error analysis of increment methods for calculating the octanol/water-partition coefficient
Author Schüürmann, G.; Kühne, R. ORCID logo ; Ebert, R.-U.; Kleint, F.
Source Titel Fresenius Environmental Bulletin
Year 1995
Department OEC; COE
Volume 4
Issue 1
Page From 13
Page To 18
Language englisch
Keywords partition coefficient K-ow; group contribution schemes; principal component analysis
Abstract The performance of seven group contribution methods for calculating the octanol/water partition coefficient (log K-ow) is comparatively analyzed with a test set of 650 compounds containing the elements C, H, halogen, N, O, P and S. The degree of agreement with experimental data is characterized by r(2) values from 0.87 to 0.98, with individual errors being above two orders of magnitude. Principal component analysis of the method errors reveals significant differences between the individual schemes. The discussion concentrates on trends of method-specific errors associated with certain chemical classes.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=11262
Schüürmann, G., Kühne, R., Ebert, R.-U., Kleint, F. (1995):
Multivariate error analysis of increment methods for calculating the octanol/water-partition coefficient
Fresenius Environ. Bull. 4 (1), 13 - 18