OPERA Models: Water Solubility

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1H-1,2,4-Triazole, 1-(2-diethylaminoethyl)-
51444-28-1 | DTXSID20199420

Model Results

Predicted value: 1.16 mol/L

Global applicability domain:  Inside

Local applicability domain index: 0.5

Confidence level: 0.61

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

N,N,N',N'-Tetramethylsuccinamide

Measured: 3.19

Predicted: 2.64

Tetraethylurea

Measured: 2.32e-01

Predicted: 2.48e-01

4-Isobutylmorpholine

Measured: 1.95e-01

Predicted: 3.73e-01

Arecoline

Measured: 6.44

Predicted: 2.85