TEST Model Calculation Details: Bioconcentration Factor

Structural image of 9-[3-Deoxy-3-(dimethylamino)pentofuranosyl]-N,N-dimethyl-9H-purin-6-amine
Chemical Identifiers
Preferred name: 9-[3-Deoxy-3-(dimethylamino)pentofuranosyl]-N,N-dimethyl-9H-purin-6-amine
DTXSID: DTXSID20948652
DTXCID: DTXCID701376879
CASRN: 25787-42-2
Molecular weight: 322.369
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
4.16 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 0.421
Single model -0.409
Group contribution 0.654
Nearest neighbor 1.81
Consensus 0.620
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 0.49
*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: 0.620
Structural image of 9-[3-Deoxy-3-(dimethylamino)pentofuranos...
9-[3-Deoxy-3-(dimethylamino)pentofuranos... 		Similarity: 0.69
Measured: 2.06
Predicted: 2.01
Structural image of Propiconazole
Propiconazole 		Similarity: 0.68
Measured: 2.59
Predicted: 2.14
Structural image of Prochloraz
Prochloraz 		Similarity: 0.66
Measured: 0.778
Predicted: 1.93
Structural image of Triticonazole
Triticonazole 		Similarity: 0.64
Measured: 2.00
Predicted: 1.69
Structural image of Tebuconazole
Tebuconazole 		Similarity: 0.63
Measured: 3.54
Predicted: 2.33
Structural image of 2-(2'-Hydroxy-3',5'-di-tert-butylphenyl)...
2-(2'-Hydroxy-3',5'-di-tert-butylphenyl)...
Similarity: 0.62
Measured: 0.0933
Predicted: 0.0900
Structural image of Hexa(methoxymethyl)melamine
Hexa(methoxymethyl)melamine 		Similarity: 0.62
Measured: 2.59
Predicted: 2.17
Structural image of Triflumizole
Triflumizole 		Similarity: 0.61
Measured: 1.43
Predicted: 0.680
Structural image of Benomyl
Benomyl 		Similarity: 0.60
Measured: 1.81
Predicted: 2.23
Structural image of Imazalil
Imazalil 		Similarity: 0.60
Measured: 1.97
Predicted: 2.09
Structural image of Penconazole
Penconazole