TEST5.1.3 results for DTXCID201378599 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 4-[3-(tert-Butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid

Chemical Identifiers

Preferred name: 4-[3-(tert-Butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid
DTXSID: DTXSID50950440
DTXCID: DTXCID201378599
CASRN: 27748-04-5
Molecular weight: 306.362

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
1.37 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.560
Single model	-0.0763
Group contribution	-0.784
Nearest neighbor	0.851
Consensus	0.138

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

* Note: no sufficiently similar chemicals are available

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	0.28

*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: 0.138 4-[3-(tert-Butylamino)-2-hydroxypropoxy]...	Similarity: 0.69 Measured: 0.192 Predicted: 0.210 Carbendazim	Similarity: 0.65 Measured: 2.13 Predicted: 1.88 Carbazole	Similarity: 0.58 Measured: 0.232 Predicted: 0.807 6-Nitrobenzimidazole