TEST Model Calculation Details: Bioconcentration Factor

Structural image of 8-(Dimethylamino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Chemical Identifiers
Preferred name: 8-(Dimethylamino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
DTXSID: DTXSID00315323
DTXCID: DTXCID40266446
CASRN: 78146-62-0
Molecular weight: 237.263
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
6.12 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 0.651
Single model 0.0855
Group contribution 1.62
Nearest neighbor N/A
Consensus 0.786
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 0.38
*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: 0.786
Structural image of 8-(Dimethylamino)-1,3,7-trimethyl-3,7-di...
8-(Dimethylamino)-1,3,7-trimethyl-3,7-di... 		Similarity: 0.53
Measured: 1.59
Predicted: 1.98
Structural image of Bis(4-(dimethylamino)phenyl)methanone
Bis(4-(dimethylamino)phenyl)methanone
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 0.23
*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: 0.786
Structural image of 8-(Dimethylamino)-1,3,7-trimethyl-3,7-di...
8-(Dimethylamino)-1,3,7-trimethyl-3,7-di... 		Similarity: 0.60
Measured: 2.59
Predicted: 2.14
Structural image of Prochloraz
Prochloraz 		Similarity: 0.58
Measured: 0.0933
Predicted: 0.0900
Structural image of Hexa(methoxymethyl)melamine
Hexa(methoxymethyl)melamine