OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-amino-2,4,6-trideoxyhexopyranoside
Chemical Identifiers
Preferred name: 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-amino-2,4,6-trideoxyhexopyranoside
DTXSID: DTXSID10910020
DTXCID: DTXCID301339077
CASRN: 106492-47-1
Molecular weight: 543.525
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
2.69 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
0.549
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
= 0.147 < 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:  5.75 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 14.5  L/kg

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

Neighbor: 2
Measured:  1.58 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.48  L/kg

Structural image of Tris(2-hydroxyethyl) isocyanurate
Tris(2-hydroxyethyl) isocyanurate

Neighbor: 3
Measured:  3.80 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.29  L/kg

Structural image of Melamine
Melamine

Neighbor: 4
Measured:  1.12 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 8.13  L/kg

Structural image of Malaoxon
Malaoxon

Neighbor: 5
Measured:  3.24 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.48  L/kg

Structural image of Fenthion sulfone
Fenthion sulfone