Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1021/je700595y |
| Title (Primary) | Partition behavior of hexachlorocyclohexane isomers |
| Author | Goss, K.U.; Arp, H.P.; Bronner, G.; Niederer, C. |
| Source Titel | Journal of Chemical and Engineering Data |
| Year | 2008 |
| Department | AUC |
| Volume | 53 |
| Issue | 3 |
| Page From | 750 |
| Page To | 754 |
| 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. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=950 |
| Goss, K.U., Arp, H.P., Bronner, G., Niederer, C. (2008): Partition behavior of hexachlorocyclohexane isomers J. Chem. Eng. Data 53 (3), 750 - 754 10.1021/je700595y |
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