OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 4H-Indol-4-one, 6-(2-aminoethyl)-1,5,6,7-tetrahydro-1-methyl-
Chemical Identifiers
Preferred name: 4H-Indol-4-one, 6-(2-aminoethyl)-1,5,6,7-tetrahydro-1-methyl-
DTXSID: DTXSID201181334
DTXCID: DTXCID301612671
CASRN: 1369238-15-2
Molecular weight: 192.262
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
4.07 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
0.632
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
= 0.493 ≤ 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:  1.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.07  L/kg

Structural image of 2-Isopropyl-6-methyl-4-pyrimidone
2-Isopropyl-6-methyl-4-pyrimidone

 Neighbor: 2
Measured:  3.24 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.57  L/kg

Structural image of Bromacil
Bromacil

 Neighbor: 3
Measured:  6.31 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.40  L/kg

Structural image of 1,8-Naphthalenediamine
1,8-Naphthalenediamine

 Neighbor: 4
Measured:  25.7 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 7.41  L/kg

Structural image of Molinate
Molinate

 Neighbor: 5
Measured:  1.78 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 9.55  L/kg

Structural image of 4-Isobutylmorpholine
4-Isobutylmorpholine