TEST Model Calculation Details: Bioconcentration Factor

Structural image of d-Butoxamine
Chemical Identifiers
Preferred name: d-Butoxamine
DTXSID: DTXSID30897107
DTXCID: DTXCID201326536
CASRN: 33997-55-6
Molecular weight: 267.369
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
83.8 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 1.72
Single model 1.57
Group contribution 1.21
Nearest neighbor 3.20
Consensus 1.92
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 0.83
*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: 1.92
Structural image of d-Butoxamine
d-Butoxamine 		Similarity: 0.62
Measured: 0.818
Predicted: N/A
Structural image of 4,4'-Thiobis(6-tert-butyl-m-cresol)
4,4'-Thiobis(6-tert-butyl-m-cresol) 		Similarity: 0.57
Measured: 2.20
Predicted: 2.84
Structural image of Fenpropidin
Fenpropidin 		Similarity: 0.55
Measured: 3.59
Predicted: 3.06
Structural image of 2,6-Di-tert-butyl-4-ethylphenol
2,6-Di-tert-butyl-4-ethylphenol 		Similarity: 0.55
Measured: 3.14
Predicted: 2.13
Structural image of Pyriproxyfen
Pyriproxyfen 		Similarity: 0.50
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 0.48
*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: 1.92
Structural image of d-Butoxamine
d-Butoxamine 		Similarity: 0.65
Measured: 2.60
Predicted: 3.09
Structural image of 2,2'-Methylenebis(4-methyl-6-tert-butylp...
2,2'-Methylenebis(4-methyl-6-tert-butylp... 		Similarity: 0.64
Measured: 3.03
Predicted: 2.80
Structural image of (2R,6S)-Fenpropimorph
(2R,6S)-Fenpropimorph 		Similarity: 0.63
Measured: 3.98
Predicted: 3.45
Structural image of [1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimeth...
[1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimeth... 		Similarity: 0.59
Measured: 0.351
Predicted: 1.66
Structural image of 3-(4-tert-Butylphenyl)-2-methylpropanoic...
3-(4-tert-Butylphenyl)-2-methylpropanoic... 		Similarity: 0.59
Measured: 2.12
Predicted: 1.75
Structural image of Octabenzone
Octabenzone
Similarity: 0.57
Measured: 1.90
Predicted: 2.18
Structural image of Spiroxamine
Spiroxamine 		Similarity: 0.57
Measured: 1.99
Predicted: 1.25
Structural image of Di(2-ethylhexyl) phthalate
Di(2-ethylhexyl) phthalate 		Similarity: 0.56
Measured: 2.26
Predicted: 2.46
Structural image of Tetrabromobisphenol A bis(2-hydroxyethyl...
Tetrabromobisphenol A bis(2-hydroxyethyl... 		Similarity: 0.56
Measured: 1.89
Predicted: 1.98
Structural image of Oxadiazon
Oxadiazon 		Similarity: 0.55
Measured: 0.489
Predicted: 1.09
Structural image of 4'-[2-(2,4-Di-tert-pentylphenoxy)butyram...
4'-[2-(2,4-Di-tert-pentylphenoxy)butyram...