OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Benzo(ghi)perylene, methyl-
Chemical Identifiers
Preferred name: Benzo(ghi)perylene, methyl-
DTXSID: DTXSID90194503
DTXCID: DTXCID60116994
CASRN: 41699-09-6
Molecular weight: 290.365
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
1.41E03 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
0.562
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
= 0.398 ≤ 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:  257 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.40E03  L/kg

Structural image of Benz(a)anthracene
Benz(a)anthracene

 Neighbor: 2
Measured:  3.02E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 759  L/kg

Structural image of o-Terphenyl
o-Terphenyl

 Neighbor: 3
Measured:  1.51E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.75E03  L/kg

Structural image of Pyrene
Pyrene

 Neighbor: 4
Measured:  3.63E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E03  L/kg

Structural image of Fluoranthene
Fluoranthene

 Neighbor: 5
Measured:  3.02E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.86E03  L/kg

Structural image of 2-Methylphenanthrene
2-Methylphenanthrene