OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile--hydrogen chloride (1/1)
Chemical Identifiers
Preferred name: 2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile--hydrogen chloride (1/1)
DTXSID: DTXSID80959103
DTXCID: DTXCID801386992
CASRN: 38176-02-2
Molecular weight: 491.07
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
200 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
0.428
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.267 < 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:  871 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 97.7  L/kg

Structural image of 9,10-Anthracenedione, 2-pentyl-
9,10-Anthracenedione, 2-pentyl-

 Neighbor: 3
Measured:  79.4 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.07E03  L/kg

Structural image of Octabenzone
Octabenzone

 Neighbor: 4
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: 5
Measured:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 417  L/kg

Structural image of Tebufenpyrad
Tebufenpyrad