1. Abbreviations of solvents: H2O: Water; DMSO: Dimethyl sulfoxide; EtOH_50%: Ethanol:Water=50:50; AN: Acetonitrile; MeOH: Methanol.
2. Prediction methods: 1) XGBoost with RMSE=1.79 and r2=0.918 (80:20 train test split); 2) Neural Network with RMSE=1.60 and and r2=0.930 (80:20 train test split).
3. Experimental data: experimental data comes from the sub-database of iBonD, for more details please click http://ibond.nankai.edu.cn.
5: Recommended pKa ranges: H2O: -2~16; DMSO: 5~35; EtOH_50%: 0~20; AN: 5~30; MeOH: 0~18.