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 -