OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 1-(2,3-Dichlorophenyl)-N-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
Chemical Identifiers
Preferred name: 1-(2,3-Dichlorophenyl)-N-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
DTXSID: DTXSID601146851
DTXCID: DTXCID501578427
CASRN: 876717-39-4
Molecular weight: 379.24
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
166 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
0.508
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.387 ≤ 0.4)
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:  13.2 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 145  L/kg

Structural image of Alachlor
Alachlor

 Neighbor: 2
Measured:  479 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 110  L/kg

Structural image of Chlorobenzilate
Chlorobenzilate

 Neighbor: 3
Measured:  1.20E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 537  L/kg

Structural image of Oxadiazon
Oxadiazon

 Neighbor: 4
Measured:  174 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 166  L/kg

Structural image of 4,4'-Methylenebis(2-chloroaniline)
4,4'-Methylenebis(2-chloroaniline)

 Neighbor: 5
Measured:  158 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 251  L/kg

Structural image of Diflubenzuron
Diflubenzuron