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Table 11 Predictions of pKa for the 8904 TSCA chemicals

From: Open-source QSAR models for pKa prediction using multiple machine learning approaches

  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