OPERA Models: Boiling Point

Save PDF

Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-2-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, 1,1-dioxide
145787-27-5 | DTXSID90163158

Model Results

Predicted value: 331 °C

Global applicability domain:  Outside

Local applicability domain index: 0.11

Confidence level: 0.66

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

Carfentrazone-ethyl

Measured: 353

Predicted: 352

Ametryn

Measured: 345

Predicted: 344

Desmetryn

Measured: 345

Predicted: 343

Auramine

Measured: 331

Predicted: 335

2,7,8,9-Tricyclazole

Measured: 275

Predicted: 281