TEST Model Calculation Details: Bioconcentration Factor

Structural image of N-(2,2,2-Trichloroacetyl)cefuroxime
Chemical Identifiers
Preferred name: N-(2,2,2-Trichloroacetyl)cefuroxime
DTXSID: DTXSID20227398
DTXCID: DTXCID20149889
CASRN: 76598-06-6
Molecular weight: 569.75
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
0.404 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 -1.29
Single model -0.901
Group contribution N/A
Nearest neighbor 1.01
Consensus -0.393
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: -0.393
Structural image of N-(2,2,2-Trichloroacetyl)cefuroxime
N-(2,2,2-Trichloroacetyl)cefuroxime 		Similarity: 0.59
Measured: 0.729
Predicted: 0.343
Structural image of C.I. Disperse Red 167
C.I. Disperse Red 167 		Similarity: 0.54
Measured: 0.840
Predicted: -0.208
Structural image of 3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)d...
3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)d...
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 0.46
*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: -0.393
Structural image of N-(2,2,2-Trichloroacetyl)cefuroxime
N-(2,2,2-Trichloroacetyl)cefuroxime 		Similarity: 0.62
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: 0.59
Measured: 0.619
Predicted: 0.168
Structural image of C.I. Pigment Yellow 12
C.I. Pigment Yellow 12 		Similarity: 0.59
Measured: 1.92
Predicted: 1.86
Structural image of Sulcofuron
Sulcofuron 		Similarity: 0.55
Measured: -0.230
Predicted: 0.243
Structural image of 7,7'-(Carbonyldiimino)bis[4-hydroxy-2-na...
7,7'-(Carbonyldiimino)bis[4-hydroxy-2-na... 		Similarity: 0.55
Measured: -0.247
Predicted: 0.255
Structural image of Butanamide, N,N'-(3,3'-dimethyl[1,1'-bip...
Butanamide, N,N'-(3,3'-dimethyl[1,1'-bip...
Similarity: 0.54
Measured: 0.598
Predicted: 0.852
Structural image of C.I. Pigment Orange 13
C.I. Pigment Orange 13 		Similarity: 0.54
Measured: 0.0210
Predicted: 1.13
Structural image of Tris(2-ethylhexyl) trimellitate
Tris(2-ethylhexyl) trimellitate 		Similarity: 0.54
Measured: 0.510
Predicted: 1.22
Structural image of Sethoxydim
Sethoxydim 		Similarity: 0.53
Measured: 2.72
Predicted: 2.46
Structural image of Cyflufenamid
Cyflufenamid 		Similarity: 0.52
Measured: -0.0379
Predicted: 0.198
Structural image of Cycloheximide
Cycloheximide