title: Photolytic and photocatalytic degradation of tandospirone: Determination of kinetics, identification of transformation products and in silico estimation of toxicity.
abstract: The photolytic and photocatalytic transformation of tandospirone with the use of TiO2and H2O2was investigated. A micro-scale method for simultaneous irradiation with simulated full solar spectrum of multiple samples in photostability chamber was proposed. RP-UHPLC-DAD coupled with ESI-Q-TOF mass spectrometer was used for the quantitative and qualitative analysis of the processes. The developed method was fully validated and the kinetic parameters of tandospirone photodegradation were compared. The structures of eighteen photoproducts as well as phototransformation pathways were proposed. Based on the elucidated structures, computational toxicity assessment with the use of various software was performed and most of the photoproducts were found as less or similarly toxic to the parent compound. Nevertheless, several products, including one of the drug main metabolites, were significantly more toxic than the parent drug. The multivariate chemometric method (principal component analysis) was used to compare the toxicity of phototransformation products as well as the toxicity of the assessment methods.
authors.affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Medical University of Lublin, Jaczewskiego 4, 20-090 Lublin, Poland. Electronic address: jakub.trawinski@umlub.pl.
authors.forename: Jakub
authors.initials: J
authors.lastname: Trawiński
authors.affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Medical University of Lublin, Jaczewskiego 4, 20-090 Lublin, Poland.
authors.forename: Robert
authors.initials: R
authors.lastname: Skibiński
keywords: Hydrogen peroxide; In silico toxicity estimation; LC-MS; Photocatalysis; Photolysis; Titanium dioxide