Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1016/j.chemosphere.2007.10.055
Title (Primary) Effect of ortho-chlorine substitution on the partition behavior of chlorophenols
Author Niederer, C.; Goss, K.U.
Source Titel Chemosphere
Year 2008
Department AUC
Volume 71
Issue 4
Page From 697
Page To 702
Language 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.
Persistent UFZ Identifier 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