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| Created: | Jan 25, 2024 at 9:59 p.m. | |
| Last updated: | May 10, 2024 at 7:40 p.m. | |
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Abstract
Legacy brominated flame retardants, including polybrominated diphenyl ethers (PBDEs), have been classified as persistent organic pollutants and replaced with novel brominated flame retardants (NBFRs). The n-octanol water partition coefficients (log KOW) of several NBFRs have been computationally estimated, but the log KOW values provided by these methods can differ by 1-3 orders of magnitude. Given the importance of this parameter in fate and toxicity models, we indirectly measured the log KOW values of eight NBFRs by their capacity factor (k’) on a reversed-phase HPLC C18 column by isocratic elution and compared these measured values to those estimated by eight computational models. Log KOW values were obtained for NBFRs 1,2-bis(2,4,6-tribromophenoxy) ethane (BTBPE), pentabromobenzene (PBB), pentabromoethylbenzene (PBEB), pentabromotoluene (PBT), 2-ethylhexyl 2,3,4,5-tetrabromobenzoate (TBB), allyl 2,4,6-tribromophenylether (TBP-AE), 2,3-dibromopropyl-2,4,6-tribromophenyl ether (TBP-DBPE), and bis(2-ethylhexyl) tetrabromophthalate (TBPH). A training set of 15 phthalates, polychlorinated biphenyls, and PBDEs were chosen to obtain the log k’¬–log KOW relationship for BTBPE, PBEB, TBB, and TBPH. A training set of 6 chlorinated and brominated benzenes were selected for PBB, PBT, TBP-AE, and TBP-DBPE. Computational models KowWIN, XLogP3, COSMOtherm, MIT Reaction Mechanism Generator, and Abraham poly-parameter linear free energy relationships all predicted the log K¬OW values of the calibration compounds to within one order of magnitude without significant bias. The median of these models predicted log KOW values for the calibration compounds that were close to those known in the literature (RMSE = 0.216) and for the NBFRs as measured by HPLC (RMSE = 0.473).
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This resource was created using funding from the following sources:
| Agency Name | Award Title | Award Number |
|---|---|---|
| National Science Foundation | Predicting current-use pesticides and emerging flame retardants in a changing Arctic – Fate and phototransformation | NSF CBET 180461 |
| Unidel Foundation | UNIDEL Distinguished Graduate Scholar Award |
How to Cite
This resource is shared under the Creative Commons Attribution CC BY.
http://creativecommons.org/licenses/by/4.0/
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