Investigation of the photolysis and TiO2, SrTiO3, H2O2-mediated photocatalysis of an antipsychotic drug loxapine - Evaluation of kinetics, identification of photoproducts, and in silico estimation of properties

The photolytic and photocatalytic transformation of loxapine with the use of H2O2, TiO2 and SrTiO3 under the simulated solar radiation was studied. A micro-scale method for simultaneous irradiation of multiple samples in photostability chamber was applied. RP-UHPLC-DAD coupled with ESI-Q-TOF mass spectrometer was used for the quantitative and qualitative analysis of the processes. Influence of catalysts concentration on kinetic parameters of loxapine photodecomposition was evaluated, and TiO2 at medium concentration (100 mg L-1) turned out to be the most effective. Sixteen transformation products were detected and their structures were elucidated. On the basis of the elucidated structures, computational evaluation of toxicity, bioconcentration and bioaccumulation factors as well as biodegradability of transformation products were conducted. The multivariate chemometric method (principal component analysis) was used to compare the calculated properties as well as the applied methods. Most of the transformation products were generally less toxic and more biodegradable than the parent compound. (C) 2018 Elsevier Ltd. All rights reserved.