TEST Model Calculation Details: Bioconcentration Factor

Structural image of Isopropyl hydrogen adipate
Chemical Identifiers
Preferred name: Isopropyl hydrogen adipate
DTXSID: DTXSID10200271
DTXCID: DTXCID10122762
CASRN: 52221-06-4
Molecular weight: 188.223
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
1.61 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 0.481
Single model 0.0976
Group contribution 0.0424
Nearest neighbor N/A
Consensus 0.207
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
Prediction results for nearest neighbors from the training set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.42
Similarity coefficient ≥ 0.5 0.54
*Mean absolute error in log10(L/kg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(L/kg)
Test chemical
Measured: N/A
Predicted: 0.207
Structural image of Isopropyl hydrogen adipate
Isopropyl hydrogen adipate 		Similarity: 0.51
Measured: 2.51
Predicted: 1.97
No structure image
25339-17-7Isodecanol