OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[4-[(methylamino)methyl]-2-sulfophenyl]amino]-9,10-dioxo-, disodium salt
Chemical Identifiers
Preferred name: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[4-[(methylamino)methyl]-2-sulfophenyl]amino]-9,10-dioxo-, disodium salt
DTXSID: DTXSID5070814
DTXCID: DTXCID6045242
CASRN: 67905-57-1
Molecular weight: 561.49
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
3.47 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
0.52
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
= 0.167 < 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:  2.00 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.02  L/kg

Structural image of Disodium 3-hydroxynaphthalene-2,7-disulfonate
Disodium 3-hydroxynaphthalene-2,7-disulfonate

 Neighbor: 3
Measured:  2.88 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.63  L/kg

Structural image of 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt

 Neighbor: 4
Measured:  74.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 17.0  L/kg

Structural image of Sulcofuron
Sulcofuron

 Neighbor: 5
Measured:  2.40 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.07  L/kg

Structural image of 7-Amino-4-hydroxynaphthalene-2-sulfonic acid
7-Amino-4-hydroxynaphthalene-2-sulfonic acid