Reactive molecular dynamics insights into oxidation-induced degradation of ofloxacin and toxicity assessment of its transformation products

an indirect, multistep mechanism involving electronic redistribution and structural relaxation. QSAR-based toxicity predictions reveal a progressive detoxification trend under consecutive oxidation: whereas early intermediates retain toxic and mutagenic characteristics, advanced-stage products exhibit markedly reduced acute aquatic toxicity, lower bioconcentration potential and, where predictable, suppressed mutagenicity. Where it occurs, defluorination eliminates the pharmacophoric functionality of OFX and facilitates subsequent oxidative fragmentation. These findings demonstrate that sustained oxidative exposure is essential for effective (plasma-driven) detoxification of fluoroquinolone antibiotics and provide atomistic insights for optimizing (plasma-based) advanced oxidation processes in wastewater treatment.

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