OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 4-[2-(Methylamino)propyl]benzene-1,2-diol
Chemical Identifiers
Preferred name: 4-[2-(Methylamino)propyl]benzene-1,2-diol
DTXSID: DTXSID90934885
DTXCID: DTXCID40842805
CASRN: 15398-87-5
Molecular weight: 181.235
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
7.41 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
0.672
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
= 0.493 ≤ 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:  3.55 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 6.17  L/kg

Structural image of 2-Methoxy-5-methylaniline
2-Methoxy-5-methylaniline

 Neighbor: 2
Measured:  10.0 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.98  L/kg

Structural image of 4-Ethoxyaniline
4-Ethoxyaniline

 Neighbor: 3
Measured:  7.08 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 5.13  L/kg

Structural image of 4-Methoxy-2-nitroaniline
4-Methoxy-2-nitroaniline

 Neighbor: 4
Measured:  4.47 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 12.3  L/kg

Structural image of 1,5-Naphthalenediamine
1,5-Naphthalenediamine

 Neighbor: 5
Measured:  21.9 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 5.37  L/kg

Structural image of 3-Aminophenol
3-Aminophenol