Degradation of antiviral drug acyclovir by thermal activated persulfate process: Kinetics study and modeling

Abstract

Pharmaceutical and personal care products (PPCPs) pose a great threat to water environment security. In this study, acyclovir (ACV) was efficiently degraded by thermally activated persulfate (TAP) system. The ACV degradation increased with rising reaction temperature and persulfate dosage. With the existence of inorganic anions and humic acid, ACV removal was retarded to varying degrees. Under strong alkaline condition, it was observed that the degradation of ACV was significantly inhibited. In addition, Kintecus software was employed to simulate ACV removal and achieved a good fit with the experimental results. The contribution rates of main reactive radicals under acidic, neutral, and alkaline conditions were investigated, and the contribution of hydroxyl radical (⋅OH) increased significantly under alkaline condition. The main active species were identified as sulfate radical (SO₄⋅^-) and ⋅OH through quenching experiment, and the second-order reaction rate constants of SO₄⋅^- and ∙OH reacted with ACV were calculated to be 9.17 × 10⁹ M^-1 s^-1 and 2.74 × 10⁹ M^-1 s^-1, respectively. The main degradation pathways included addition of free radicals, oxidation of branch chain and ring opening. The acute and chronic toxicity of intermediates to organisms predicted by ECOSAR were significantly reduced compared with that of ACV.

Keywords: Antiviral drug; Degradation; Kintecus modeling; Thermal activated persulfate.