Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge
Thomas Nevolianis, Raja Ahmed, Arnim Hellweg, Michael Diedenhofen, Kai O. Leonhard · Physical Chemistry Chemical Physics · 2023
units. Compared to previous SAMPL challenges, all contributions displayed large deviations in predicting the toluene/water partition coefficient. These large deviations emphasize that further research is needed to develop accurate and reliable methods for modeling solvent effects on small molecule transfer-free energies.