OPERA Model Calculation Details: Bioconcentration Factor

Structural image of [4-Chloro-3-(ethoxycarbonyl)phenyl]boronic acid
Chemical Identifiers
Preferred name: [4-Chloro-3-(ethoxycarbonyl)phenyl]boronic acid
DTXSID: DTXSID30657420
DTXCID: DTXCID90608170
CASRN: 874219-46-2
Molecular weight: 228.44
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
1.45 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
0.649
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.355 ≤ 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:  2.75 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.69  L/kg

Structural image of Fenitrooxone
Fenitrooxone

 Neighbor: 2
Measured:  0.501 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.78  L/kg

Structural image of Dichlorvos
Dichlorvos

 Neighbor: 3
Measured:  1.32 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.91  L/kg

Structural image of Mesulfenfos
Mesulfenfos

 Neighbor: 4
Measured:  1.29 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.04  L/kg

Structural image of Triethyl phosphate
Triethyl phosphate

 Neighbor: 5
Measured:  2.57 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.45  L/kg

Structural image of o-Toluenesulfonamide
o-Toluenesulfonamide