Solar photo-Fenton treatment of the anti-cancer drug anastrozole in different aqueous matrices at near-neutral pH: Transformation products identification, pathways proposal, and in silico (Q)SAR risk assessment

Anastrozole (ANZ) is a breast cancer drug that was introduced onto the pharmaceutical market in the 1990s and is still one of the most widely consumed cytotoxic compounds. Due to the persistence of the drug, its continued presence after passing through wastewater treatment plants can lead to harm to aquatic environments. The present study investigates use of the solar photo-Fenton (SPF) process applied for ANZ degradation, considering the fate of ANZ and its transformation products (TPs). The SPF process was performed using different concentrations of ferrous iron (Fe²⁺) and H₂O₂ in solutions produced with deionized water (DW) and hospital wastewater (HWW), at pH close to neutrality. When solar irradiation in the SPF process was carried out the best ANZ removal rates were found under the following conditions: (i) for the DW matrix, [ANZ]₀ = 50 μg L⁻¹, [Fe²⁺] = 5 mg L⁻¹, and [H₂O₂]₀ = 25 mg L⁻¹, achieving 95% primary ANZ elimination; (ii) for the HWW matrix, [ANZ]₀ = 50 μg L⁻¹, [Fe²⁺] = 10 mg L⁻¹(multiple additions), and [H₂O₂]₀ = 25 mg L⁻¹, achieving 51% primary ANZ elimination. LC-QTOF MS analysis allowed to identify tentatively five transformation products (TPs) formed during the ANZ degradation process in DW, and two TPs when HWW was used. The main proposed degradation pathways were demethylation and hydroxylation. Different in silico models free available (quantitative) structure-activity relationship ((Q)SAR) software were used to predict the ecotoxicities and environmental fates of ANZ and the TPs. The in silico (Q)SAR predictions indicated that ANZ and the TPs were non-biodegradable compounds. In silico (Q)SAR predictions for mutagenicity and carcinogenicity end-points identified some TPs that require further study. Attention is drawn to the formation of several TPs for which statistical and rule-based positive alerts for mutagenic activities were found, requiring further confirmatory in vitro validation tests.