Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| Titel (primär) | Quantum chemical estimation of octanol/water partition coefficient - First results with aromatic phosphorothionates |
| Autor | Schüürmann, G. |
| Quelle | Fresenius Environmental Bulletin |
| Erscheinungsjahr | 1995 |
| Department | OEC; COE |
| Band/Volume | 4 |
| Heft | 4 |
| Seite von | 238 |
| Seite bis | 243 |
| Sprache | englisch |
| Keywords | octanol water partition coefficient K-OW; enthalpy of solvation; contact surface area; phosphorothionates |
| Abstract | A new quantum chemically based approach to calculate the octanol/water partition coefficient in its logarithmic form (log K-OW) is presented. Semiempirically estimated enthalpies or free energies of solvation can be used to model the polar (electrostatic) interaction contribution to log K-OW, and the molecule's contact surface area to water may be taken proportional to the nonpolar interaction portion (van der Waals and cavitation energy). First results based on a simple bilinear regression model are discussed and compared with group contribution methods for a set of 12 aromatic phosphorothionates. |
| dauerhafte UFZ-Verlinkung | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=24074 |
| Schüürmann, G. (1995): Quantum chemical estimation of octanol/water partition coefficient - First results with aromatic phosphorothionates Fresenius Environ. Bull. 4 (4), 238 - 243 |
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