OPERA Model Calculation Details: Bioconcentration Factor

Structural image of (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)-pyridine
Chemical Identifiers
Preferred name: (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)-pyridine
DTXSID: DTXSID50469148
DTXCID: DTXCID10419967
CASRN: 852238-93-8
Molecular weight: 252.361
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
132 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
0.555
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
= 0.435 ≤ 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:  269 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 182  L/kg

Structural image of Dibenzyl ether
Dibenzyl ether

 Neighbor: 2
Measured:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 35.5  L/kg

Structural image of Methyl o-benzoylbenzoate
Methyl o-benzoylbenzoate

 Neighbor: 3
Measured:  49.0 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 21.4  L/kg

Structural image of 7,12-Benz(a)anthraquinone
7,12-Benz(a)anthraquinone

 Neighbor: 4
Measured:  288 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 263  L/kg

Structural image of Butamiphos
Butamiphos

 Neighbor: 5
Measured:  871 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 97.7  L/kg

Structural image of 9,10-Anthracenedione, 2-pentyl-
9,10-Anthracenedione, 2-pentyl-