Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| DOI | 10.1016/j.chemosphere.2007.10.055 |
| Titel (primär) | Effect of ortho-chlorine substitution on the partition behavior of chlorophenols |
| Autor | Niederer, C.; Goss, K.U. |
| Quelle | Chemosphere |
| Erscheinungsjahr | 2008 |
| Department | AUC |
| Band/Volume | 71 |
| Heft | 4 |
| Seite von | 697 |
| Seite bis | 702 |
| Sprache | englisch |
| Keywords | Chlorophenols; Partitioning; QSPR; Modeling |
| Abstract | Chlorophenol isomers are known to possess substantially different octanol/water and octane/water partition constants depending on whether the chlorine substituents are in the ortho or meta/para position. Here we show that the same is also true for environmental partition processes such as water/air and humic acid/air partitioning. Quantitative structure property relationships (QSPR) such as those in the widely used EPI-suite or SPARC fail to correctly predict this influence of the substituent position on the compound's partitioning. Only a more sophisticated quantum chemical software, called COSMOtherm, correctly reproduced these effects. Based on this and earlier experiences we conclude that COSMOtherm may be a better tool for screening large sets of chemicals for which no experimental data on their partitioning yet exist. |
| dauerhafte UFZ-Verlinkung | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=1262 |
| Niederer, C., Goss, K.U. (2008): Effect of ortho-chlorine substitution on the partition behavior of chlorophenols Chemosphere 71 (4), 697 - 702 10.1016/j.chemosphere.2007.10.055 |
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