TEST Model Calculation Details: Bioconcentration Factor

Structural image of 7-Chloro-2-methyl-3-phenylquinazolin-4(3H)-one
Chemical Identifiers
Preferred name: 7-Chloro-2-methyl-3-phenylquinazolin-4(3H)-one
DTXSID: DTXSID40493311
DTXCID: DTXCID40444121
CASRN: 7012-90-0
Molecular weight: 270.72
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
68.0 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 1.83
Single model 1.84
Group contribution N/A
Nearest neighbor N/A
Consensus 1.83
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
Prediction results for nearest neighbors from the test set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.52
Similarity coefficient ≥ 0.5 1.13
*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: 1.83
Structural image of 7-Chloro-2-methyl-3-phenylquinazolin-4(3...
7-Chloro-2-methyl-3-phenylquinazolin-4(3... 		Similarity: 0.69
Measured: -1.00
Predicted: 0.130
Structural image of Imazamox
Imazamox
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 0.42
*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: 1.83
Structural image of 7-Chloro-2-methyl-3-phenylquinazolin-4(3...
7-Chloro-2-methyl-3-phenylquinazolin-4(3... 		Similarity: 0.70
Measured: 0.204
Predicted: 0.400
Structural image of Imazethapyr
Imazethapyr 		Similarity: 0.54
Measured: 0.698
Predicted: 1.34
Structural image of 3-Hydroxy-2-naphthanilide
3-Hydroxy-2-naphthanilide