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Title (Primary) Partition behavior of hexachlorocyclohexane isomers
Author Goss, K.U.; Arp, H.P.; Bronner, G.; Niederer, C.;
Journal Journal of Chemical and Engineering Data
Year 2008
Department AUC;
Volume 53
Issue 3
Language englisch;
Abstract Hexachlorocyclohexane (HCH, C6Cl6H6) is a persistent chemical that can be found around the globe in various environmental compartments. Much research has been conducted on its environmental fate, but there remains a controversy regarding the basic physicochemical properties of its isomers. We have therefore measured additional partition data for a-, b-, and g-HCH using chromatographic measurements to resolve this existing controversy. The results reveal a distinctly different partition behavior of b-HCH compared to a- and g-HCH. The ability of various models to predict this partition behavior from molecular structure was investigated. SPARC and EPI-suite failed to predict any isomeric differences. COSMOtherm, a quantum chemical software, correctly predicted the qualitative differences between the isomers, but in some cases, the predicted absolute values differed by more than 1 order of magnitude. In addition, the COSMOtherm software was used to predict partition data for the three isomers of the flame retardant hexabromocyclododecane (HBCD) revealing results similar to HCH.
ID 950
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Goss, K.U., Arp, H.P., Bronner, G., Niederer, C. (2008):
Partition behavior of hexachlorocyclohexane isomers
J. Chem. Eng. Data 53 (3), 750 - 754