Impact of Inequivalent Wetting on the Face-Specific Dissolution Rates for Single Faceted-Crystals Predicted from Solid-State Binding Energies.

A methodology for the prediction of face-specific relative dissolution rates for single-faceted crystals accounting for inequivalent wetting by the solvent is presented. This method is an extended form of a recent binding energy model developed by the authors (Najib et al., Cryst. Growth & Des . 2021, 21(3), 1482-1495) for predicting the face-specific dissolution rates for single-faceted crystals from the solid-state intermolecular binding energies in a vacuum. The principal modification is that the equivalent wetting of the crystal surfaces is no longer assumed, since interactions between the crystal surfaces and the solution-state molecules are incorporated. These surface interactions have been investigated by using a grid-based systematic search method. The face-specific dissolution rates predicted by the extended binding energy model for ibuprofen in a 95% v/v ethanol-water solution and furosemide in an aqueous medium have been validated against the published experimental results and are in excellent agreement. This model is a step forward toward accurate predictions of the relative face-specific dissolution rates for a wide variety of faceted crystals in any dissolution medium.