In situ monitoring and modeling of the solvation processes of active pharmaceutical ingredients

Project is focused on the development of methodology for in-situ characterization of the desolvation/resolvation process of the active pharmaceutical ingredients (API). The transformation of the API solvates will be monitored using flow-through capillary containing measured crystals placed directly in the powder X-ray diffraction instrument. This new approach will provide a tool to resolve time variation of crystal structure even for otherwise unstable solid forms. Solution of the crystal structure will serve as a basic for further characterization of the formed lattice as well as interactions of the solvent with the individual atoms of studied API molecule. Furthermore, a lattice energy state and the molecular dynamics will be used to estimate stability of the formed solvates as well as diffusion coefficient of the studied APIsolvent system. Combination of gained knowledge and pore diffusion models will be used to predict the rate of diffusion of an original solvent for and a new solvent into the crystal pores over the time span of the whole process.