OPERA Models: Boiling Point

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Anatoxin a
64285-06-9 | DTXSID50867064

Model Results

Predicted value: 250 °C

Global applicability domain:  Inside

Local applicability domain index: 0.56

Confidence level: 0.8

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.93 22.5 0.93 22.1 0.93 22.1

Nearest Neighbors from the Training Set

4-Butylaniline

Measured: 261

Predicted: 246

(S)-3-Phenylpiperidine

Measured: 257

Predicted: 259

4-Phenylpiperidine

Measured: 257

Predicted: 259

2,6-Diethylaniline

Measured: 236

Predicted: 241

Benzenamine, 4-(1-methylpropyl)-

Measured: 238

Predicted: 238