title: Prediction of physico-chemical properties for PCs/DFs using the UNIFAC model with an alternative approximation for group assignment.
abstract: The original-type UNIFAC model was used to predict the environmentally important physico-chemical properties of PCDDs/DFs, such as aqueous solubility, Henry's law constant, and 1-octanol/water partition coefficient, through the UNIFAC-derived infinite dilution activity coefficient. In this application, we suggest an alternative approximation that the aromatic ether group AC-O in PCDD/DF molecules is replaced with the aliphatic ether group CH-O, because the AC-O group is not available in the conventional UNIFAC model. With this approximation, the ability of the UNIFAC model to predict those properties was examined by comparing with experimental data. The UNIFAC model provided comparatively good estimation results. From these results, it is shown that the alternative approximation is useful for the UNIFAC estimation of physico-chemical properties for PCDDs/DFs. Furthermore, the predicted solubilities of 2,3,7,8-T4CDD and O8CDD in organic solvents and the co-solvency effect on solubility of PCDDs in methanol/water mixture indicate that the UNIFAC calculation presented here could well predict the physico-chemical properties of PCDDs/DFs in various solution conditions.
authors.affiliation: Research Center for Material Cycles and Waste Management, National Institute for Environmental Studies, Tsukuba, lbaraki, Japan. kuramochi.hidetoshi@nies.go.jp
authors.forename: Hidetoshi
authors.initials: H
authors.lastname: Kuramochi
authors.forename: Masahiro
authors.initials: M
authors.lastname: Ohsako
authors.forename: Kouji
authors.initials: K
authors.lastname: Maeda
authors.forename: Shinichi
authors.initials: S
authors.lastname: Sakai
mesh_terms: D001572:Benzofurans / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D000072338:Dibenzofurans, Polychlorinated; D005544:Forecasting; D000432:Methanol / Q000737:chemistry; D008956:Models, Chemical; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry*; D012989:Soil Pollutants / Q000032:analysis*; D012995:Solubility; D012997:Solvents / Q000737:chemistry
chemical_list: D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants; D012997:Solvents; D000432:Methanol