Table 1 Progress of mechanism models in solubility prediction
From: Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms
| Parameters | Methods | References |
|---|---|---|
| Solubility | Hildebrand and Hansen solubility parameters | [8] |
| Solubility | Fitted equations, such as GSE | [24, 25] |
| Solubility | COSMO-RS | [19,20,21,22] |
| Solubility | First-principles prediction | [13, 14] |
| Entropy of mixing | Flory–Huggins model | [9, 10] |
| Activity coefficient | NRTL, UNIQUAC, UNIFAC | [16,17,18] |
| Dynamic evolution | MD | [23] |