Modeling gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in the atmosphere: A review

Gas/particle (G/P) partitioning of semi-volatile organic compounds (SVOCs) such as polybrominated diphenyl ethers (PBDEs), is an important atmospheric process due to its significance in governing atmospheric fate, wet/dry deposition, and long-range atmospheric transport. In this article, eight models published to predict the G/P partitioning of PBDEs are reviewed. These eight models are used to calculate the G/P partitioning quotient and particulate phase fraction of selected PBDE congeners. A comparison of the predicted results from the eight models with monitoring data published by several research groups worldwide leads to the following conclusions: 1) when the values of the logarithm of the octanol-air partition coefficient (logK_OA) fall below 11.4 (the first threshold value, logK_OA1), all 8 models perform well in predicting the G/P partitioning of PBDEs in the atmosphere, and 2) when logK_OA is >11.4, and especially above 12.5 (the second threshold value, logK_OA2), the Li-Ma-Yang model, a steady-state model developed based on wet and dry deposition of the particles (Li et al., Atmos. Chem. Phys. 2015; 15:1669-1681), shows the best performance with highest conformity to the measurements for selected PBDEs (94.4 ± 1.6% data points within ±1 log unit). Overall, the Li-Ma-Yang model appears to capture the most important factors that affect the partitioning of PBDEs between gaseous and particular phases in the atmosphere.