title: Novel flame retardants: Estimating the physical-chemical properties and environmental fate of 94 halogenated and organophosphate PBDE replacements.
abstract: In the wake of the listing by the Stockholm Convention of PBDEs, an increasing number of "novel" flame retardants (NFRs) are being used in products. The properties that make for desirable flame retardants can also lead to negative health effects, long environmental residence times and an affinity for organic matrices. While NFRs are currently in use, little information is available regarding their physical-chemical properties and environmental fate. In this study, 94 halogenated and organophosphate NFRs were evaluated for their persistence and long-range transport potential. Physical-chemical properties (namely liquid sub-cooled vapor pressure P(l) and solubility S(l), air-water (K(AW)), octanol-water (K(OW)), and octanol-air (K(OA)) partition coefficients) of the NFRs were predicted using three chemical property estimation tools: EPI Suite, SPARC and Absolv. Physical-chemical properties predicted using these tools were generally within 10(2)-10(3) for compounds with molecular weight < 800 g/mol. Estimated physical-chemical properties of compounds with >800 g/mol, and/or the presence of a heteroatom and/or a polar functional group could deviate by up to 10(12). According to the OECD P(OV) and LRTP Screening Tool, up to 40% of the NFRs have a persistence and/or long range transport potential of medium to high level of concern and up to 60% have persistence and or long range transport potential similar to the PBDEs they are replacing. Long range transport potential could be underestimated by the OECD model since the model under-predicts long range transport potential of some organophosphate compounds.
authors.affiliation: Department of Earth Sciences, University of Toronto, 22 Russell Street, Toronto M5S 3B1, Canada.
authors.forename: Xianming
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Leuphana University Lüneburg, Schanhorststraße 1, 21335 Lüneburg, Germany.
authors.forename: Roxana
authors.initials: R
authors.lastname: Sühring
authors.affiliation: Department of Physical and Environmental Sciences, University of Toronto, 1265 Military Trail, Toronto M1C 1A4, Ontario, Canada.
authors.forename: Daniela
authors.initials: D
authors.lastname: Serodio
authors.affiliation: Existing Substances Division, Science and Technology Branch, Environment Canada, 351 St-Joseph Blvd, Place Vincent Massey, Gatineau K1A 0H3, Quebec, Canada.
authors.forename: Mark
authors.initials: M
authors.lastname: Bonnell
authors.affiliation: Existing Substances Division, Science and Technology Branch, Environment Canada, 351 St-Joseph Blvd, Place Vincent Massey, Gatineau K1A 0H3, Quebec, Canada.
authors.forename: Nils
authors.initials: N
authors.lastname: Sundin
authors.affiliation: Department of Earth Sciences, University of Toronto, 22 Russell Street, Toronto M5S 3B1, Canada; Department of Physical and Environmental Sciences, University of Toronto, 1265 Military Trail, Toronto M1C 1A4, Ontario, Canada. Electronic address: miriam.diamond@utoronto.ca.
authors.forename: Miriam L
authors.initials: ML
authors.lastname: Diamond
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D004777:Environment; D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000737:chemistry*; D005411:Flame Retardants; D055768:Halogenated Diphenyl Ethers; D054879:Halogenation; D010755:Organophosphates / Q000737:chemistry*; D012995:Solubility; D055548:Vapor Pressure; D014867:Water / Q000737:chemistry
chemical_list: D004785:Environmental Pollutants; D005411:Flame Retardants; D055768:Halogenated Diphenyl Ethers; D010755:Organophosphates; D014867:Water; D020003:1-Octanol
keywords: Absolv; Chemical persistence; EPI suite; Flame retardants; Long range transport potential; OCED P(OV) and LRTP screening tool; POP screening; Physical–chemical properties; SPARC