TEST Model Calculation Details: Bioconcentration Factor

Structural image of 4H-Indol-4-one, 6-(2-aminoethyl)-1,5,6,7-tetrahydro-1-methyl-
Chemical Identifiers
Preferred name: 4H-Indol-4-one, 6-(2-aminoethyl)-1,5,6,7-tetrahydro-1-methyl-
DTXSID: DTXSID201181334
DTXCID: DTXCID301612671
CASRN: 1369238-15-2
Molecular weight: 192.262
Model Results
Model name: TEST_BCF
Model source: TEST5.1.3
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 TEST5.1.3
 N/A
Predicted value: Predicted value from the model
6.30 L/kg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(L/kg)
Hierarchical clustering 0.797
Single model 0.663
Group contribution 0.938
Nearest neighbor N/A
Consensus 0.799
Model Performance
Bioconcentration Factor Model Results Histogram of Bioconcentration Factor Data
Consensus model statistics
Training (80%) Test (20%)
R2 RMSE MAE Coverage R2 RMSE MAE Coverage
0.85 0.54 0.42 1.00 0.75 0.67 0.52 0.93

Nearest Neighbors from Test Set
* Note: no sufficiently similar chemicals are available
Nearest Neighbors from Training Set
* Note: no sufficiently similar chemicals are available