Details zur Publikation |
Kategorie | Textpublikation |
Referenztyp | Zeitschriften |
DOI | 10.1021/je700595y |
Titel (primär) | Partition behavior of hexachlorocyclohexane isomers |
Autor | Goss, K.U.; Arp, H.P.; Bronner, G.; Niederer, C. |
Quelle | Journal of Chemical and Engineering Data |
Erscheinungsjahr | 2008 |
Department | AUC |
Band/Volume | 53 |
Heft | 3 |
Seite von | 750 |
Seite bis | 754 |
Sprache | 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. |
dauerhafte UFZ-Verlinkung | 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 |