Prediction of adsorption capacity and biodegradability of polybrominated diphenyl ethers in soil

Polybrominated diphenyl ethers (PBDEs) are widely used brominated flame retardants with strong toxicity concerns. Understanding the behaviors of PBDEs in soil is essential to evaluate their environmental impact. However, the limited, incoherent, and inaccurate data has challenged predicting the adsorption capacity and biodegradability of all 209 PBDE congeners in the soil. Moreover, there are minimal studies regarding the interactions between adsorption and biodegradation behaviors of PBDEs in the soil. Herein, in this study, we adopted quantitative structure-property relationship (QSAR) modeling to predict the adsorption behavior of 209 PBDE congeners by estimating their organic carbon-water partition coefficient (K_OC) values. In addition, the biodegradability of commonly occurring PBDE congeners was evaluated by analyzing their affinity to extracellular enzymes responsible for biodegradation using molecular docking. The results highlight that the degree of bromination plays a significant role in both the absorption and biodegradation of PBDEs in the soil due to compound stability and molecular geometry. Our findings help to advance the knowledge on PBDE behaviors in the soil and facilitate PBDE remediation associated with a soil environment.