OPERA Models: Water Solubility

Save PDF

1-Octacosanol
557-61-9 | DTXSID1025803

Model Results

Predicted value: 2.47e-08 mol/L

Global applicability domain:  Outside

Local applicability domain index: 0.26

Confidence level: 0.42

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

Cholesterol

Measured: 2.46e-07

Predicted: 1.99e-07

Docosanoic acid

Measured: 4.70e-08

Predicted: 5.11e-08

Didecyl phthalate

Measured: 4.92e-10

Predicted: 1.59e-09

1-Octadecanol

Measured: 4.07e-09

Predicted: 1.31e-08

Trioctylamine

Measured: 1.41e-07

Predicted: 8.53e-08