OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Acefurtiamine
Chemical Identifiers
Preferred name: Acefurtiamine
DTXSID: DTXSID20864202
DTXCID: DTXCID20812748
CASRN: 10072-48-7
Molecular weight: 476.5
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
4.79 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
0.494
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.236 < 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:  3.47 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.47  L/kg

Structural image of Hexa(methoxymethyl)melamine
Hexa(methoxymethyl)melamine

Neighbor: 2
Measured:  5.75 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 14.5  L/kg

Structural image of Tris(2-butoxyethyl) phosphate
Tris(2-butoxyethyl) phosphate

Neighbor: 3
Measured:  1.12 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 8.13  L/kg

Structural image of Malaoxon
Malaoxon

Neighbor: 4
Measured:  33.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 6.92  L/kg

Structural image of Malathion
Malathion

Neighbor: 5
Measured:  4.68 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 100  L/kg

Structural image of Pyridaphenthion
Pyridaphenthion