OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 9,10-Anthracenedione, 1-amino-5,8-dihydroxy-4-[(2-hydroxyethyl)amino]-
Chemical Identifiers
Preferred name: 9,10-Anthracenedione, 1-amino-5,8-dihydroxy-4-[(2-hydroxyethyl)amino]-
DTXSID: DTXSID4070794
DTXCID: DTXCID8045222
CASRN: 67905-11-7
Molecular weight: 314.297
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
19.5 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
0.483
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
= 0.232 < 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:  3.80 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.29  L/kg

Structural image of Melamine
Melamine

 Neighbor: 2
Measured:  2.57 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.45  L/kg

Structural image of o-Toluenesulfonamide
o-Toluenesulfonamide

 Neighbor: 3
Measured:  32.4 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 83.2  L/kg

Structural image of 2-Aminoanthraquinone
2-Aminoanthraquinone

 Neighbor: 4
Measured:  95.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 35.5  L/kg

Structural image of 1-Aminoanthraquinone
1-Aminoanthraquinone

 Neighbor: 5
Measured:  112 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 21.9  L/kg

Structural image of 9,10-Anthracenedione, 1-amino-2-(4-bromophenoxy)-4-hydroxy-
9,10-Anthracenedione, 1-amino-2-(4-bromophenoxy)-4-hydroxy-