OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Lithium 2,3,5,6-tetramethylbenzen-1-ide
Chemical Identifiers
Preferred name: Lithium 2,3,5,6-tetramethylbenzen-1-ide
DTXSID: DTXSID00517466
DTXCID: DTXCID50468272
CASRN: 142633-71-4
Molecular weight: 140.15
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
107 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
0.745
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
= 0.578 ≤ 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:  186 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 132  L/kg

Structural image of 1,3,5-Trimethylbenzene
1,3,5-Trimethylbenzene

 Neighbor: 2
Measured:  120 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 166  L/kg

Structural image of 1,2,4-Trimethylbenzene
1,2,4-Trimethylbenzene

 Neighbor: 3
Measured:  195 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 129  L/kg

Structural image of 1,2,3-Trimethylbenzene
1,2,3-Trimethylbenzene

 Neighbor: 4
Measured:  35.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 31.6  L/kg

Structural image of 3-Methylstyrene
3-Methylstyrene

 Neighbor: 5
Measured:  31.6 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 35.5  L/kg

Structural image of 4-Methylstyrene
4-Methylstyrene