OPERA Models: Water Solubility

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Anatoxin a
64285-06-9 | DTXSID50867064

Model Results

Predicted value: 3.24e-01 mol/L

Global applicability domain:  Inside

Local applicability domain index: 0.57

Confidence level: 0.68

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.87 0.81 0.87 0.82 0.86 0.86

Nearest Neighbors from the Training Set

Nicotine

Measured: 6.16

Predicted: 4.51

Iridomyrmecin

Measured: 1.19e-02

Predicted: 1.72e-02

Dichlormid

Measured: 2.40e-02

Predicted: 4.72e-02