TEST Model Calculation Details: Bioconcentration Factor

Structural image of 3,5-Diisopropylphenyl methylcarbamate
Chemical Identifiers
Preferred name: 3,5-Diisopropylphenyl methylcarbamate
DTXSID: DTXSID1041471
DTXCID: DTXCID9021471
CASRN: 330-64-3
Molecular weight: 235.327
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
15.4 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 0.800
Single model 1.57
Group contribution 1.38
Nearest neighbor 1.00
Consensus 1.19
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 0.00
*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: 1.19
Structural image of 3,5-Diisopropylphenyl methylcarbamate
3,5-Diisopropylphenyl methylcarbamate 		Similarity: 0.77
Measured: 0.682
Predicted: 0.685
Structural image of Isoprocarb
Isoprocarb
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: 1.19
Structural image of 3,5-Diisopropylphenyl methylcarbamate
3,5-Diisopropylphenyl methylcarbamate 		Similarity: 0.89
Measured: 0.458
Predicted: 0.845
Structural image of Fenobucarb
Fenobucarb 		Similarity: 0.60
Measured: 0.00
Predicted: 0.550
Structural image of Formetanate
Formetanate 		Similarity: 0.59
Measured: 2.55
Predicted: 2.19
Structural image of 2,6-Di(butan-2-yl)phenol
2,6-Di(butan-2-yl)phenol 		Similarity: 0.58
Measured: 0.298
Predicted: 0.700
Structural image of XMC
XMC 		Similarity: 0.55
Measured: 1.43
Predicted: 0.680
Structural image of Benomyl
Benomyl
Similarity: 0.54
Measured: 1.89
Predicted: 1.98
Structural image of Oxadiazon
Oxadiazon