Estimation of physicochemical properties of 52 non-PBDE brominated flame retardants and evaluation of their overall persistence and long-range transport potential
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In: The Science of The Total Environment, Vol. 491-492, No. 9, 01.09.2014, p. 108-117.
Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - Estimation of physicochemical properties of 52 non-PBDE brominated flame retardants and evaluation of their overall persistence and long-range transport potential
AU - Kuramochi, Hidetoshi
AU - Takigami, Hidetaka
AU - Scheringer, Martin
AU - Sakai, Shin-Ichi
N1 - Copyright © 2014 Elsevier B.V. All rights reserved.
PY - 2014/9/1
Y1 - 2014/9/1
N2 - 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.
AB - 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.
KW - Chemistry
KW - Environmental Monitoring
KW - Environmental Pollutants
KW - Environmental Pollution
KW - Flame Retardants
KW - Half-Life
KW - Halogenated Diphenyl Ethers
KW - Hydrocarbons, Brominated
KW - Models, Chemical
UR - http://www.scopus.com/inward/record.url?scp=84903511328&partnerID=8YFLogxK
U2 - 10.1016/j.scitotenv.2014.04.004
DO - 10.1016/j.scitotenv.2014.04.004
M3 - Journal articles
C2 - 24802073
VL - 491-492
SP - 108
EP - 117
JO - The Science of The Total Environment
JF - The Science of The Total Environment
SN - 0048-9697
IS - 9
ER -