OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 2-Methylnaphth(2,3-d)oxazole
Chemical Identifiers
Preferred name: 2-Methylnaphth(2,3-d)oxazole
DTXSID: DTXSID90174744
DTXCID: DTXCID6097235
CASRN: 20686-66-2
Molecular weight: 183.21
Model Results
Model name: OPERA_BCF
Model source: OPERA2.8
Property name: Bioconcentration Factor
Property description: Bioconcentration factor: the ratio of the chemical concentration in fish as a result of absorption via the respiratory surface to that in water at steady state
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
115 L/kg
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
0.715
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 0.668 > 0.6)
Model Performance
Bioconcentration Factor Model Results Histogram of Bioconcentration Factor Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.85 0.53 0.84 0.55 0.83 0.64

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  209 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 204  L/kg

Structural image of 1-Naphthalenamine, N-ethyl-
1-Naphthalenamine, N-ethyl-

 Neighbor: 2
Measured:  170 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 219  L/kg

Structural image of Carbazole
Carbazole

 Neighbor: 3
Measured:  126 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 457  L/kg

Structural image of Acridine
Acridine

 Neighbor: 4
Measured:  25.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 110  L/kg

Structural image of 1-Naphthylamine
1-Naphthylamine

 Neighbor: 5
Measured:  151 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 51.3  L/kg

Structural image of Diphenylamine
Diphenylamine