OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Chemical Identifiers
Preferred name: 5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
DTXSID: DTXSID70921410
DTXCID: DTXCID601350307
CASRN: 114529-11-2
Molecular weight: 168.236
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
3.24 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
0.663
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
= 0.587 ≤ 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:  4.79 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.45  L/kg

Structural image of Pentaerythritol dibromide
Pentaerythritol dibromide

 Neighbor: 2
Measured:  1.00 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.90  L/kg

Structural image of 2,2,4-Trimethyl-1,3-pentanediol
2,2,4-Trimethyl-1,3-pentanediol

 Neighbor: 3
Measured:  1.78 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 9.55  L/kg

Structural image of 4-Isobutylmorpholine
4-Isobutylmorpholine

 Neighbor: 4
Measured:  6.31 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.40  L/kg

Structural image of 1,8-Naphthalenediamine
1,8-Naphthalenediamine

 Neighbor: 5
Measured:  8.91 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.88  L/kg

Structural image of Carbaryl
Carbaryl