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 -