OPERA Models: Atmos. Hydroxylation Rate

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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: 1.66e-11 cm3/molecule*sec

Global applicability domain:  Outside

Local applicability domain index: 0.1

Confidence level: 0.85

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.85 1.14 0.85 1.12 0.83 1.23

Nearest Neighbors from the Training Set

Isoproturon

Measured: 1.20e-11

Predicted: 1.27e-11

Bornyl acetate

Measured: 1.39e-11

Predicted: 1.36e-11

2-Ethoxyethyl methacrylate

Measured: 2.80e-11

Predicted: 2.95e-11

Dimethyl adipate

Measured: 8.40e-12

Predicted: 6.84e-12

Ethyl 3-ethoxy-2-propenoate

Measured: 3.32e-11

Predicted: 3.38e-11