OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Chemical Identifiers
Preferred name: 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
DTXSID: DTXSID90647342
DTXCID: DTXCID00598093
CASRN: 136247-18-2
Molecular weight: 544.627
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
288 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
0.478
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
= 0.272 ≤ 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:  324 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 427  L/kg

Structural image of Deltamethrin
Deltamethrin

 Neighbor: 2
Measured:  933 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 132  L/kg

Structural image of N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo[2:2:2]oct-5-ene-2,3-dicarboximide
N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo[2:2:2]oct-5-ene-2,3-dicarboximide

 Neighbor: 3
Measured:  16.2 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 95.5  L/kg

Structural image of Benzyl butyl phthalate
Benzyl butyl phthalate

 Neighbor: 4
Measured:  708 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 331  L/kg

Structural image of (R,R)-Fenvalerate
(R,R)-Fenvalerate

 Neighbor: 5
Measured:  589 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 126  L/kg

Structural image of Di(2-ethylhexyl) phthalate
Di(2-ethylhexyl) phthalate