OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2-phenyl-3(4H)-quinazolinyl)propyl)-
Chemical Identifiers
Preferred name: Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2-phenyl-3(4H)-quinazolinyl)propyl)-
DTXSID: DTXSID30220810
DTXCID: DTXCID60143301
CASRN: 70540-68-0
Molecular weight: 376.46
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
6.03 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
0.493
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
= 0.323 ≤ 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:  1.58 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 22.9  L/kg

Structural image of Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-
Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-

 Neighbor: 2
Measured:  1.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 12.9  L/kg

Structural image of Phosmet
Phosmet

 Neighbor: 3
Measured:  2.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.19  L/kg

Structural image of Cycloheximide
Cycloheximide

 Neighbor: 4
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: 5
Measured:  49.0 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 38.0  L/kg

Structural image of Phenthoate
Phenthoate