OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 3-Methyloctanal
Chemical Identifiers
Preferred name: 3-Methyloctanal
DTXSID: DTXSID90948765
DTXCID: DTXCID201376979
CASRN: 25882-73-9
Molecular weight: 142.242
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
141 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
0.59
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 0.658 > 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:  603 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 85.1  L/kg

Structural image of 1-Ethenoxy-2-ethylhexane
1-Ethenoxy-2-ethylhexane

 Neighbor: 2
Measured:  170 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 219  L/kg

Structural image of Carbazole
Carbazole

 Neighbor: 3
Measured:  209 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 204  L/kg

Structural image of 1-Naphthalenamine, N-ethyl-
1-Naphthalenamine, N-ethyl-

 Neighbor: 4
Measured:  126 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 457  L/kg

Structural image of Acridine
Acridine

 Neighbor: 5
Measured:  5.01 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 97.7  L/kg

Structural image of Cyclohexanone, 2-(1-cyclohexen-1-yl)-
Cyclohexanone, 2-(1-cyclohexen-1-yl)-