Degradation of β-lactam antibiotics by Fe(III)/HSO3− system and their quantitative structure-activity relationship

β-lactam antibiotics, extensively used worldwide, pose significant risks to human health and ecological safety due to their accumulation in the environment. Recent studies have demonstrated the efficacy of transition metal-activated sulfite systems, like Fe(Ⅲ)/HSO3−, in removing PPCPs from water. However, research on their capability to degrade β-lactam antibiotics remains sparse. This paper evaluates the degradation of 14 types of β-lactam antibiotics in Fe(Ⅲ)/HSO3− system and establishes a QSAR model correlating molecular descriptors with degradation rates using the MLR method. Using cefazolin as a case study, this research predicts degradation pathways through NPA charge and Fukui function analysis, corroborated by UPLC-MS product analysis. The investigation further explores the influence of variables such as HSO3− dosage, substrate concentration, Fe(Ⅲ) dosage, initial pH and the presence of common seen water matrices including humic acid and bicarbonate on the degradation efficiency. Optimal conditions for cefazolin degradation in Fe(Ⅲ)/HSO3− system were determined to be 93.3 μM HSO3−, 8.12 μM Fe(Ⅲ) and an initial pH of 3.61, under which the interaction of Fe(Ⅲ) dosage with initial pH was found to significantly affect the degradation efficiency. This study not only provides a novel degradation approach for β-lactam antibiotics but also expands the theoretical application horizon of the Fe(Ⅲ)/HSO3− system. [Display omitted] •Fe(Ⅲ)/HSO3− system demonstrated broad applicability in effectively degrading β-lactam antibiotics.•NPA charge and Fukui function analysis identified active degradation sites in cefazolin.•QSAR models were established linking β-lactam degradation rates to molecular descriptors.•Degradation conditions were optimized using Box-Behnken design.