TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1-(Butylamino)-3-(4-methoxyphenoxy)propan-2-ol
Chemical Identifiers
Preferred name: 1-(Butylamino)-3-(4-methoxyphenoxy)propan-2-ol
DTXSID: DTXSID50610274
DTXCID: DTXCID40561029
CASRN: 32569-50-9
Molecular weight: 253.342
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
40.1 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 2.45
Single model 0.969
Group contribution 0.681
Nearest neighbor 2.32
Consensus 1.60
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 0.55
*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: 1.60
Structural image of 1-(Butylamino)-3-(4-methoxyphenoxy)propa...
1-(Butylamino)-3-(4-methoxyphenoxy)propa... 		Similarity: 0.63
Measured: 3.14
Predicted: 2.13
Structural image of Pyriproxyfen
Pyriproxyfen 		Similarity: 0.55
Measured: 1.97
Predicted: 1.89
Structural image of Trioctylamine
Trioctylamine 		Similarity: 0.51
Measured: -0.0379
Predicted: N/A
Structural image of 1-Octadecanethiol
1-Octadecanethiol
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 0.56
*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: 1.60
Structural image of 1-(Butylamino)-3-(4-methoxyphenoxy)propa...
1-(Butylamino)-3-(4-methoxyphenoxy)propa... 		Similarity: 0.66
Measured: 2.12
Predicted: 1.75
Structural image of Octabenzone
Octabenzone 		Similarity: 0.64
Measured: 2.55
Predicted: 1.99
Structural image of 4-Nonylphenol
4-Nonylphenol 		Similarity: 0.61
Measured: 2.28
Predicted: 1.98
Structural image of 4-Octylphenol
4-Octylphenol 		Similarity: 0.58
Measured: 0.875
Predicted: 1.34
Structural image of Diheptyl phthalate
Diheptyl phthalate 		Similarity: 0.55
Measured: 1.99
Predicted: 1.25
Structural image of Di(2-ethylhexyl) phthalate
Di(2-ethylhexyl) phthalate
Similarity: 0.55
Measured: 0.520
Predicted: 1.42
Structural image of 4-Tetradecylbenzenesulfonic acid
4-Tetradecylbenzenesulfonic acid 		Similarity: 0.54
Measured: 2.09
Predicted: 1.71
Structural image of 2-Hydroxy-4-methoxybenzophenone
2-Hydroxy-4-methoxybenzophenone 		Similarity: 0.54
Measured: 2.23
Predicted: 1.05
Structural image of Dibutyl 1,2-benzenedicarboxylate
Dibutyl 1,2-benzenedicarboxylate 		Similarity: 0.54
Measured: 0.857
Predicted: 1.33
Structural image of Diisodecyl phthalate
Diisodecyl phthalate 		Similarity: 0.54
Measured: 0.582
Predicted: 0.788
Structural image of Tris(2-butoxyethyl) phosphate
Tris(2-butoxyethyl) phosphate