کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4413903 | 1307693 | 2008 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Effect of ortho-chlorine substitution on the partition behavior of chlorophenols Effect of ortho-chlorine substitution on the partition behavior of chlorophenols](/preview/png/4413903.png)
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.
Journal: Chemosphere - Volume 71, Issue 4, March 2008, Pages 697–702