OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of 3,4-Dihydro-3-phenyl-2H-1,3-benzoxazine
Chemical Identifiers
Preferred name: 3,4-Dihydro-3-phenyl-2H-1,3-benzoxazine
DTXSID: DTXSID70326481
DTXCID: DTXCID60277594
CASRN: 51287-17-3
Molecular weight: 211.264
Model Results
Model name: OPERA_BioDeg
Model source: OPERA2.8
Property name: Biodeg. Half-Life
Property description: Biodegradation half-life for compounds containing only carbon and hydrogen
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
12.6 days
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.669
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and poor local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.334 < 0.4)
Model Performance
Biodeg. Half-Life Model Results Histogram of Biodeg. Half-Life Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.88 0.26 0.89 0.25 0.75 0.38

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  15.1 days
Predicted: Five fold cross validation prediction for the neighbor
 15.1  days

Structural image of Dimethylnaphthalene
Dimethylnaphthalene

 Neighbor: 2
Measured:  15.1 days
Predicted: Five fold cross validation prediction for the neighbor
 10.2  days

Structural image of 1,4-Dimethylnaphthalene
1,4-Dimethylnaphthalene

 Neighbor: 3
Measured:  9.12 days
Predicted: Five fold cross validation prediction for the neighbor
 3.98  days

Structural image of 1-Methylnaphthalene
1-Methylnaphthalene

Structural image of Methylnaphthalene
Methylnaphthalene

 Neighbor: 4
Measured:  10.0 days
Predicted: Five fold cross validation prediction for the neighbor
 4.37  days

Structural image of Isobutylbenzene
Isobutylbenzene

 Neighbor: 5
Measured:  15.1 days
Predicted: Five fold cross validation prediction for the neighbor
 14.1  days

Structural image of 2,3-Dimethylnaphthalene
2,3-Dimethylnaphthalene