TEST Model Calculation Details: Bioconcentration Factor

Structural image of 5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Chemical Identifiers
Preferred name: 5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
DTXSID: DTXSID70921410
DTXCID: DTXCID601350307
CASRN: 114529-11-2
Molecular weight: 168.236
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
55.4 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 1.36
Single model 2.31
Group contribution 1.56
Nearest neighbor N/A
Consensus 1.74
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 0.41
*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: 1.74
Structural image of 5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]h...
5-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]h... 		Similarity: 0.65
Measured: 1.48
Predicted: 1.89
Structural image of 2-Methylisoborneol
2-Methylisoborneol