Applicability evaluation of advanced processes for elimination of neurophysiological activity of antidepressant fluoxetine

Presence of the antidepressant fluoxetine in different water bodies has raised significant concerns due to its detrimental effects on non-targeted organisms, especially on fish. When seeking for an appropriate technology able to remove fluoxetine residue from a complex water matrix, special attention needs to be paid to the elimination of the neurophysiological activity that eventually lies behind the noxious effects of the parent compound. Our aim was to probe the applicability of advanced oxidation techniques for this purpose using in situ generated free radical system based on OH-initiated peroxyl radical-mediated processes. By performing product analysis experiments along with quantum chemical calculations, the most probable reaction paths were analyzed including aromatic hydroxylation, defluorination, O-dealkylation and C-dealkylation. The candidates for neurophysiological activity were further investigated by molecular docking. The hydroxylated derivatives are well accommodated in the binding pocket of the corresponding protein, suggesting that these compounds may retain the activity of the parent compound. From a worst-case perspective, we suggest that prolonged treatment needs to be applied to further transform hydroxylated derivatives. [Display omitted] •Fluoxetine was transformed via. OH-initiated peroxyl radical-mediated processes.•Aromatic hydroxylation, defluorination, O and C-dealkylation occurred.•Potential candidates for neurophysiological activity were examined.•Molecular docking suggests that the SERT protein well accommodates some derivatives.•A prolonged treatment to further transform these derivatives should be considered.