OPERA Models: Atmos. Hydroxylation Rate

Save PDF

Anatoxin a
64285-06-9 | DTXSID50867064

Model Results

Predicted value: 8.84e-11 cm3/molecule*sec

Global applicability domain:  Inside

Local applicability domain index: 0.3

Confidence level: 0.81

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

Cyclopropaneacetaldehyde, 2,2-dimethyl-3-(2-oxopropyl)-

Measured: 4.80e-11

Predicted: 4.73e-11

(3Z)-3-Hexenyl acetate

Measured: 7.80e-11

Predicted: 7.52e-11

Ethanone, 1-(4-methyl-3-cyclohexen-1-yl)-

Measured: 1.29e-10

Predicted: 1.25e-10

1-Nitrocyclohex-1-ene

Measured: 4.37e-11

Predicted: 3.80e-11

alpha-Phellandrene

Measured: 3.13e-10

Predicted: 2.83e-10