title: Estimation of physicochemical properties of 52 non-PBDE brominated flame retardants and evaluation of their overall persistence and long-range transport potential.
abstract: Non-PBDE (polybromodiphenyl ether) brominated flame retardants (BFRs) used as alternatives to PBDEs should be evaluated in terms of their environmental contamination potential. We first used two well-known estimation tools, EPI Suite and SPARC, to estimate the physicochemical properties of 52 non-PBDE BFRs. We assessed the dependence of the properties on the molecular weight and chemical structure of the compounds. The accuracy of the estimates was evaluated by comparing results with previous experimental data. In the case of EPI Suite, we have recommended an appropriate calculation method for the air-water partition coefficient. Half-lives in each environmental medium were also estimated with EPI Suite. Based on the estimated properties and half-lives, the overall persistence (Pov) and long-range transport potential (LRTP) of the BFRs were calculated using the Organization for Economic Cooperation and Development Pov and LRTP Screening Tool. We selected some POP-like chemicals from among the non-PBDE BFRs on the basis of their Pov and LRTP. From a Monte Carlo analysis of the calculated results for the selected BFRs, we suggest physicochemical properties to be measured in the future.
authors.affiliation: Center for Material Cycles and Waste Management Research, National Institute for Environmental Studies, Tsukuba, Ibaraki 305-8506, Japan. Electronic address: kuramochi.hidetoshi@nies.go.jp.
authors.forename: Hidetoshi
authors.initials: H
authors.lastname: Kuramochi
authors.affiliation: Center for Material Cycles and Waste Management Research, National Institute for Environmental Studies, Tsukuba, Ibaraki 305-8506, Japan.
authors.forename: Hidetaka
authors.initials: H
authors.lastname: Takigami
authors.affiliation: Institute for Chemical and Bioengineering, Swiss Federal Institute of Technology, ETH Zurich, HCI G127, CH 8093 Zurich, Switzerland.
authors.forename: Martin
authors.initials: M
authors.lastname: Scheringer
authors.affiliation: Environment Preservation Research Center, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan.
authors.forename: Shin-Ichi
authors.initials: S
authors.lastname: Sakai
mesh_terms: D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000032:analysis; D004787:Environmental Pollution / Q000706:statistics & numerical data; D005411:Flame Retardants / Q000032:analysis*; D006207:Half-Life; D055768:Halogenated Diphenyl Ethers / Q000032:analysis*; D006842:Hydrocarbons, Brominated / Q000032:analysis*; D008956:Models, Chemical
chemical_list: D004785:Environmental Pollutants; D005411:Flame Retardants; D055768:Halogenated Diphenyl Ethers; D006842:Hydrocarbons, Brominated
keywords: 1-Octanol–water partition coefficient; Air–water partition coefficient; Estimation method; Vapor pressure; Water solubility