OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 1,3-dichloroisoquinoline
Chemical Identifiers
Preferred name: 1,3-dichloroisoquinoline
DTXSID: DTXSID20305468
DTXCID: DTXCID30256598
CASRN: 7742-73-6
Molecular weight: 198.05
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
1.55E03 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
0.583
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
= 0.539 ≤ 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:  5.62E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.47E03  L/kg

Structural image of 1,4-Dichloronaphthalene
1,4-Dichloronaphthalene

 Neighbor: 2
Measured:  6.17E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E03  L/kg

Structural image of 1,8-Dichloronaphthalene
1,8-Dichloronaphthalene

 Neighbor: 3
Measured:  4.27E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 891  L/kg

Structural image of 2-Chloronaphthalene
2-Chloronaphthalene

 Neighbor: 4
Measured:  692 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 912  L/kg

Structural image of 4-Chloro-alpha-methylstyrene
4-Chloro-alpha-methylstyrene

 Neighbor: 5
Measured:  57.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 102  L/kg

Structural image of 4-Chlorotoluene
4-Chlorotoluene