TEST5.1.3 results for DTXCID20657333 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 4-{[(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl]sulfamoyl}benzoic acid

Chemical Identifiers

Preferred name: 4-{[(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl]sulfamoyl}benzoic acid
DTXSID: DTXSID50706585
DTXCID: DTXCID20657333
CASRN: 38173-52-3
Molecular weight: 353.39

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
1.24 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	-0.199
Single model	-0.762
Group contribution	0.689
Nearest neighbor	0.644
Consensus	0.0931

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	0.85

*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: 0.0931 4-{[(Hexahydrocyclopenta[c]pyrrol-2(1H)-...	Similarity: 0.58 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42	Similarity: 0.51 Measured: 0.840 Predicted: -0.208 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	0.18

*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: 0.0931 4-{[(Hexahydrocyclopenta[c]pyrrol-2(1H)-...	Similarity: 0.56 Measured: 0.114 Predicted: 0.188 Triasulfuron	Similarity: 0.56 Measured: -0.0969 Predicted: -0.198 Thifensulfuron methyl	Similarity: 0.51 Measured: 1.92 Predicted: 1.86 Sulcofuron	Similarity: 0.51 Measured: -0.230 Predicted: 0.243 7,7'-(Carbonyldiimino)bis[4-hydroxy-2-na...