COSMO-RS is a computational model utilized for predicting thermodynamic properties and solvation behavior of molecules in solution. It combines quantum chemistry and statistical thermodynamics to estimate the chemical potentials of components in a system . Molecules are represented by surface segments, with segment interactions approximated as independent entities. The model relies on the σ-profile calculated from quantum chemical calculations, to predict the properties of interest. For a detailed description of COSMO-RS, we refer the interested reader to Refs. .