The partition coefficients were predicted by the COSMOtherm algorithm, which follows the COSMO-RS theory and can derive activity-related properties including partition coefficients, based on quantum chemical and statistical thermodynamic calculations. The programs Turbomole, COSMOConfX, and COSMOthermX (version 2021, COSMOlogic, Dassault Systèmes) were used for the calculation. More details about the method have been explained elsewhere.