Novel flame retardants: Estimating the physical-chemical properties and environmental fate of 94 halogenated and organophosphate PBDE replacements
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In: Chemosphere, Vol. 144, 01.02.2016, p. 2401-2407.
Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - Novel flame retardants
T2 - Estimating the physical-chemical properties and environmental fate of 94 halogenated and organophosphate PBDE replacements
AU - Zhang, Xianming
AU - Sühring, Roxana
AU - Serodio, Daniela
AU - Bonnell, Mark
AU - Sundin, Nils
AU - Diamond, Miriam L.
PY - 2016/2/1
Y1 - 2016/2/1
N2 - 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 Pl and solubility Sl, air-water (KAW), octanol-water (KOW), and octanol-air (KOA) 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 102-103 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 1012. According to the OECD POV 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.
AB - 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 Pl and solubility Sl, air-water (KAW), octanol-water (KOW), and octanol-air (KOA) 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 102-103 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 1012. According to the OECD POV 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.
KW - Absolv
KW - Chemical persistence
KW - EPI suite
KW - Flame retardants
KW - Long range transport potential
KW - OCED P and LRTP screening tool
KW - Physical-chemical properties
KW - POP screening
KW - SPARC
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=84953775112&partnerID=8YFLogxK
U2 - 10.1016/j.chemosphere.2015.11.017
DO - 10.1016/j.chemosphere.2015.11.017
M3 - Journal articles
C2 - 26613357
AN - SCOPUS:84953775112
VL - 144
SP - 2401
EP - 2407
JO - Chemosphere
JF - Chemosphere
SN - 0045-6535
ER -