OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Domesticine
Chemical Identifiers
Preferred name: Domesticine
DTXSID: DTXSID50197217
DTXCID: DTXCID60119708
CASRN: 476-71-1
Molecular weight: 325.364
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
28.8 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
0.612
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
= 0.361 < 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:  25.7 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 30.2  L/kg

Structural image of Rotenone
Rotenone

 Neighbor: 2
Measured:  46.8 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 30.2  L/kg

Structural image of 3,3'-Dimethylbenzidine
3,3'-Dimethylbenzidine

 Neighbor: 3
Measured:  112 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 21.9  L/kg

Structural image of 9,10-Anthracenedione, 1-amino-2-(4-bromophenoxy)-4-hydroxy-
9,10-Anthracenedione, 1-amino-2-(4-bromophenoxy)-4-hydroxy-

 Neighbor: 4
Measured:  13.8 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 27.5  L/kg

Structural image of C.I. Disperse Yellow 64
C.I. Disperse Yellow 64

 Neighbor: 5
Measured:  9.55 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 42.7  L/kg

Structural image of 2-Ethylanthraquinone
2-Ethylanthraquinone