Consistent with previous case studies, default parameters are utilized when solving the problem with PWAS, including a maximum of 50 experiments, with an initial set of 10 samples. It is important to highlight that the complete QM reaction constant data were generated by exhaustively enumerating all 326 feasible solvents within the defined design space , enabling the sampling of new solvents without the need for additional calculations and providing the true rank of the solvents.