OPERA Models: Biodeg. Half-Life

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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: 15.4 days

Global applicability domain:  Outside

Local applicability domain index: 0.14

Confidence level: 0.7

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.89 0.25 0.88 0.26 0.75 0.38

Nearest Neighbors from the Training Set

Norphytane

Measured: 42.0

Predicted: 36.3

Squalane

Measured: 42.0

Predicted: 45.8

Tetradeca-1,13-diene

Measured: 13.0

Predicted: 8.69

2,4-Dimethylheptane

Measured: 6.00

Predicted: 4.33