OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Ethanaminium, 2-cyano-N-ethyl-N,N-bis[2-[(1-oxooctadecyl)amino]ethyl]-, ethyl sulfate
Chemical Identifiers
Preferred name: Ethanaminium, 2-cyano-N-ethyl-N,N-bis[2-[(1-oxooctadecyl)amino]ethyl]-, ethyl sulfate
DTXSID: DTXSID9070533
DTXCID: DTXCID0044941
CASRN: 67633-77-6
Molecular weight: 843.35
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
50.1 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
0.436
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
= 0.121 < 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:  14.8 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 85.1  L/kg

Structural image of Tris(2-ethylhexyl) trimellitate
Tris(2-ethylhexyl) trimellitate

 Neighbor: 2
Measured:  85.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 302  L/kg

Structural image of Trioctylamine
Trioctylamine

 Neighbor: 3
Measured:  14.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 112  L/kg

Structural image of Diisodecyl phthalate
Diisodecyl phthalate

 Neighbor: 4
Measured:  50.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 129  L/kg

Structural image of Tris(2-ethylhexyl) phosphate
Tris(2-ethylhexyl) phosphate

 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