Table 11 Predictions of pKa for the 8904 TSCA chemicals
From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
| Â | Acidic pKa predictions | Basic pKa predictions | Non-ionizable |
|---|---|---|---|
OPERA (SVM + kNN) | 3141 | 2201 | 3696 |
Chemicals within OPERA AD | 2374 (76%) | 1850 (84%) | 3201 (87%) |
XGB | 8904 | 8904 | Not applicable |
DNN | 8904 | 8904 | Not applicable |