OPERA Models: Atmos. Hydroxylation Rate

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2,6-Dibromo-3,4-xylenol
22802-40-0 | DTXSID90177356

Model Results

Predicted value: 3.61e-11 cm3/molecule*sec

Global applicability domain:  Inside

Local applicability domain index: 0.58

Confidence level: 0.76

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

1,2-Dimethoxybenzene

Measured: 3.50e-11

Predicted: 2.75e-11

1-Chlorodibenzo[b,e][1,4]dioxin

Measured: 4.70e-12

Predicted: 9.06e-12

2,6-Dimethylphenol

Measured: 6.59e-11

Predicted: 7.44e-11

2,5-Dimethylphenol

Measured: 8.00e-11

Predicted: 8.02e-11

2,3-Dimethylphenol

Measured: 8.02e-11

Predicted: 8.02e-11