TEST5.1.3 results for DTXCID10540008 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1-{[(tert-Butoxycarbonyl)amino]methyl}cyclopentane-1-carboxylic acid

Chemical Identifiers

Preferred name: 1-{[(tert-Butoxycarbonyl)amino]methyl}cyclopentane-1-carboxylic acid
DTXSID: DTXSID00589244
DTXCID: DTXCID10540008
CASRN: 204514-22-7
Molecular weight: 243.303

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
N/A
3.13 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.395
Single model	0.517
Group contribution	-0.188
Nearest neighbor	1.26
Consensus	0.496

Model Performance

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	0.00

*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: 0.496 1-{[(tert-Butoxycarbonyl)amino]methyl}cy...	Similarity: 0.54 Measured: 0.682 Predicted: 0.685 Isoprocarb

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	0.63

*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: 0.496 1-{[(tert-Butoxycarbonyl)amino]methyl}cy...	Similarity: 0.59 Measured: 0.458 Predicted: 0.845 Fenobucarb	Similarity: 0.54 Measured: 1.89 Predicted: 1.98 Oxadiazon	Similarity: 0.53 Measured: 1.43 Predicted: 0.680 Benomyl	Similarity: 0.51 Measured: 0.351 Predicted: 1.66 3-(4-tert-Butylphenyl)-2-methylpropanoic...