OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl}benzonitrile
Chemical Identifiers
Preferred name: 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl}benzonitrile
DTXSID: DTXSID00642904
DTXCID: DTXCID10593655
CASRN: 898782-43-9
Molecular weight: 322.43
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
14.5 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
0.61
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
= 0.414 ≤ 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:  28.2 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 17.0  L/kg

Structural image of Bis(4-(dimethylamino)phenyl)methanone
Bis(4-(dimethylamino)phenyl)methanone

 Neighbor: 2
Measured:  9.55 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 42.7  L/kg

Structural image of 2-Ethylanthraquinone
2-Ethylanthraquinone

 Neighbor: 3
Measured:  25.7 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 28.8  L/kg

Structural image of Fenobucarb
Fenobucarb

 Neighbor: 4
Measured:  2.40 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 11.7  L/kg

Structural image of DEET
DEET

 Neighbor: 5
Measured:  26.3 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 14.1  L/kg

Structural image of Mexacarbate
Mexacarbate