OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 3-(10,10-Dimethyl-9(10H)-anthrylidene)propyl(dimethyl)ammonium methanesulphonate
Chemical Identifiers
Preferred name: 3-(10,10-Dimethyl-9(10H)-anthrylidene)propyl(dimethyl)ammonium methanesulphonate
DTXSID: DTXSID40185082
DTXCID: DTXCID50107573
CASRN: 31149-47-0
Molecular weight: 387.54
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
776 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
0.549
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
= 0.432 ≤ 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:  107 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 589  L/kg

Structural image of Dibenz[a,h]acridine
Dibenz[a,h]acridine

 Neighbor: 2
Measured:  724 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 631  L/kg

Structural image of 2-(1-Phenylethyl)-p-xylene
2-(1-Phenylethyl)-p-xylene

 Neighbor: 3
Measured:  417 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 331  L/kg

Structural image of Dicumyl peroxide
Dicumyl peroxide

 Neighbor: 4
Measured:  3.31E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 468  L/kg

Structural image of 4-Hexyl-4'-cyanobiphenyl
4-Hexyl-4'-cyanobiphenyl

 Neighbor: 5
Measured:  6.03E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E03  L/kg

Structural image of [1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-
[1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-