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Table 10 Comparison of pKa predictions for the TSCA chemicals

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

  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