OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Carbonocyanidic acid, ethyl ester
Chemical Identifiers
Preferred name: Carbonocyanidic acid, ethyl ester
DTXSID: DTXSID0060771
DTXCID: DTXCID9043302
CASRN: 623-49-4
Molecular weight: 99.089
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
1.78 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
0.635
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.568 ≤ 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:  1.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.19  L/kg

Structural image of 4,5-Dihydro-2-mercaptoimidazole
4,5-Dihydro-2-mercaptoimidazole

 Neighbor: 2
Measured:  0.501 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.24  L/kg

Structural image of 1,4-Dioxane
1,4-Dioxane

 Neighbor: 3
Measured:  10.0 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.45  L/kg

Structural image of 4-Methylimidazolidine-2-thione
4-Methylimidazolidine-2-thione

 Neighbor: 4
Measured:  0.794 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.82  L/kg

Structural image of N,N-Dimethylformamide
N,N-Dimethylformamide

 Neighbor: 5
Measured:  2.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.58  L/kg

Structural image of Morpholine
Morpholine