OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 1,3-Benzenedisulfonic acid, 4-[bis[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-
Chemical Identifiers
Preferred name: 1,3-Benzenedisulfonic acid, 4-[bis[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-
DTXSID: DTXSID0070657
DTXCID: DTXCID1045081
CASRN: 67828-29-9
Molecular weight: 670.84
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
6.17 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
0.413
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:  1.82 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.02  L/kg

Structural image of 7,7'-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]
7,7'-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]

 Neighbor: 2
Measured:  9.33 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 7.94  L/kg

Structural image of Docusate sodium
Docusate sodium

 Neighbor: 3
Measured:  74.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 17.0  L/kg

Structural image of Sulcofuron
Sulcofuron

 Neighbor: 4
Measured:  4.37 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 43.7  L/kg

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

 Neighbor: 5
Measured:  1.70 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 67.6  L/kg

Structural image of Rhodamine B
Rhodamine B