Evaluation of Long‐Range Transport Potential of Selected Brominated Flame Retardants with Measured 1‐Octanol–Air Partition Coefficients

Abstract

Various alternative flame retardants are used in many countries since polybrominated diphenyl ethers (PBDEs) were classified as persistent organic pollutants (POPs). However, difficulties in the evaluation of the long‐range transport potential (LRTP) of the alternatives are related to the lack of information on their physicochemical properties, which govern their environmental fates and transport. Based on the simulation of LRTP using OECD POV and LRTP Screening Tool, five alternative brominated flame retardants (BFRs) (hexabromobenzene [HBB], 2,3,4,5,6‐pentabromotoluene [PBT], 2,3,4,5,6‐pentabromoethylbenzene [PBEB], 2‐ethylhexyl 2,3,4,5‐tetrabromobenzoate [TBB], and 1,2,4,5‐tetrabromo‐3,6‐dimethylbenzene [TBX]), and 3 PBDEs (BDE‐28, BDE‐47, and BDE‐99) were chosen to perform a refined assessment. This was done using an experimentally measured 1‐octanol–air partition coefficient (KOA) for the calculation of the air–water partition coefficient (KAW) required for the model. The four selected alternative BFRs (HBB, PBT, PBEB, TBX) have KOA values close to the in silico estimation used in the screening evaluation. On the other hand, the measured KOA value for TBB was two orders of magnitude lower than the estimated value used in the screening simulation. The refined simulation showed that characteristic travel distance (CTD) and transfer efficiency (TE) for HBB, PBT, PBEB, and TBX were greater than those for BDE‐28, whereas CTD and TE for TBB were lower than those for BDE‐28. This suggested that TBB has a lower LRTP than BDE‐28, considering the refined partition coefficients.