Details zur Publikation

Referenztyp Zeitschriften
DOI / URL Link
Titel (primär) Effect of ortho-chlorine substitution on the partition behavior of chlorophenols
Autor Niederer, C.; Goss, K.U.;
Journal / Serie Chemosphere
Erscheinungsjahr 2008
Department AUC;
Band/Volume 71
Heft 4
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.
ID 1262
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