The investigation of influencing factors on the degradation of sulfonamide antibiotics in iron-impregnated biochar-activated urea-hydrogen peroxide system: A QSAR study

Iron-impregnated biochar-activated urea-hydrogen peroxide (FB-activated UHP) is a potential in-situ technology for simultaneously reducing soil sulfonamide antibiotic contaminants and improving soil fertility. To better understand the degradation of sulfonamide antibiotics by FB-activated UHP, a two-dimensional quantitative structure-activity relationship (2D-QSAR) model based on quantum chemical parameters and a three-dimensional QSAR (3D-QSAR) model based on molecular force field were developed to investigate the factors influencing the removal efficiencies (Re%). The optimal 2D-QSAR model was Re%= 0.858-8.930 E-5 E-B3LYP-0.175 f(+)(x) with the evaluation indices of R-2 = 0.732, q(2) = 0.571, and Q(ext)(2)= 0.673. The given 2D-QSAR model indicated that the molecular size (E-B3LYP) and Fukui index with respect to nucleophilic attack (f( + )) were intrinsic factors influencing Re%. Three degradation pathways were subsequently proposed based on the f(+) distribution. Compared to the 2D-QSAR model, the developed 3D-QSAR model exhibited a better predictive ability, with the evaluation indices of R-2 = 0.989, q(2) = 0.696, and SEE= 0.001. The analysis of field contribution rates suggested that electrostatic field (48.2%), hydrophobic field (25.3%), and hydrogen-bond acceptor field (12.7%) were the main factors influencing Re%. These findings generated critical information for evaluating the degradation mechanisms/rules and provided theoretical bases for initially estimating the Re% of sulfonamide antibiotics undergoing FB-activated UHP process.