TEST Model Calculation Details: Bioconcentration Factor

Structural image of 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
Chemical Identifiers
Preferred name: 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
DTXSID: DTXSID10983279
DTXCID: DTXCID301410522
CASRN: 6466-94-0
Molecular weight: 426.729
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
1.01E03 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 2.69
Single model 2.32
Group contribution 4.82
Nearest neighbor 2.20
Consensus 3.01
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 0.72
*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: 3.01
Structural image of 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3...
4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3... 		Similarity: 0.63
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: 0.56
Measured: 2.20
Predicted: 2.84
Structural image of Fenpropidin
Fenpropidin 		Similarity: 0.53
Measured: 3.95
Predicted: 3.15
Structural image of Tris(4-chlorophenyl)methanol
Tris(4-chlorophenyl)methanol
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 0.57
*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: 3.01
Structural image of 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3...
4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3... 		Similarity: 0.79
Measured: 3.16
Predicted: 2.09
Structural image of N-(2-Ethylhexyl)-1-isopropyl-4-methylbic...
N-(2-Ethylhexyl)-1-isopropyl-4-methylbic... 		Similarity: 0.69
Measured: 2.03
Predicted: 3.18
Structural image of Dechlorane Plus
Dechlorane Plus 		Similarity: 0.66
Measured: 1.41
Predicted: 1.55
Structural image of Rotenone
Rotenone 		Similarity: 0.64
Measured: 1.90
Predicted: 2.18
Structural image of Spiroxamine
Spiroxamine 		Similarity: 0.62
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: 0.61
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... 		Similarity: 0.61
Measured: 3.03
Predicted: 2.80
Structural image of (2R,6S)-Fenpropimorph
(2R,6S)-Fenpropimorph 		Similarity: 0.59
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: 2.03
Predicted: 2.33
Structural image of Dibenz[a,h]acridine
Dibenz[a,h]acridine 		Similarity: 0.58
Measured: 3.09
Predicted: 2.17
Structural image of 9,10-Anthracenedione, 2-pentyl-
9,10-Anthracenedione, 2-pentyl-