Table 10 Comparison of pKa predictions for the TSCA chemicals
From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
| Â | Acidic pKa predictions | Basic pKa predictions | Non-ionizable |
|---|---|---|---|
ACD/Labs | 3256 | 2490 | 4030 |
ChemAxon | 4271 | 7208 | 1059 |
Chemicals in both ACD/Labs and ChemAxon predictions | 3234 | 2366 | 1023 |
Difference ≤ 2 pKa units | 2457 | 1089 | – |