Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| Titel (primär) | Multivariate error analysis of increment methods for calculating the octanol/water-partition coefficient |
| Autor | Schüürmann, G.; Kühne, R.
; Ebert, R.-U.; Kleint, F. |
| Quelle | Fresenius Environmental Bulletin |
| Erscheinungsjahr | 1995 |
| Department | OEC; COE |
| Band/Volume | 4 |
| Heft | 1 |
| Seite von | 13 |
| Seite bis | 18 |
| Sprache | 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. |
| dauerhafte UFZ-Verlinkung | 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 |
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