OPERA Models: Atmos. Hydroxylation Rate

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palytoxin
77734-91-9 | DTXSID90423027

Model Results

Predicted value: 1.05e-10 cm3/molecule*sec

Global applicability domain:  Outside

Local applicability domain index: 0.01

Confidence level: 0.89

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

alpha-Humalene

Measured: 2.90e-10

Predicted: 2.87e-10

beta-Caryophyllene

Measured: 2.00e-10

Predicted: 1.99e-10

3-Isopropenyl-6-oxo-heptanal

Measured: 1.10e-10

Predicted: 1.17e-10

Linalool

Measured: 1.60e-10

Predicted: 1.65e-10

Isoproturon

Measured: 1.20e-11

Predicted: 1.27e-11