OPERA Models: Biodeg. Half-Life

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Anatoxin a
64285-06-9 | DTXSID50867064

Model Results

Predicted value: 3.35 days

Global applicability domain:  Outside

Local applicability domain index: 0.37

Confidence level: 0.92

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

1-Methyl-2-propylbenzene

Measured: 3.00

Predicted: 3.16

3-Ethyltoluene

Measured: 3.00

Predicted: 3.51

1,3-Dimethyl-4-ethylbenzene

Measured: 4.00

Predicted: 3.89

2-Ethyl-p-xylene

Measured: 3.00

Predicted: 3.54

1-Ethyl-2-methylbenzene

Measured: 4.00

Predicted: 3.88