TEST5.1.3 results for DTXCID30121237 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of N-(2-Carboxyethyl)-N-(1-oxooctadecyl)-beta-alanine

Chemical Identifiers

Preferred name: N-(2-Carboxyethyl)-N-(1-oxooctadecyl)-beta-alanine
DTXSID: DTXSID70198746
DTXCID: DTXCID30121237
CASRN: 50695-81-3
Molecular weight: 427.626

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
0.561 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	-0.446
Single model	-0.385
Group contribution	-1.20
Nearest neighbor	1.02
Consensus	-0.251

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	0.63

*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: -0.251 N-(2-Carboxyethyl)-N-(1-oxooctadecyl)-be...	Similarity: 0.77 Measured: 1.97 Predicted: 1.89 Trioctylamine	Similarity: 0.70 Measured: -0.0379 Predicted: N/A 1-Octadecanethiol	Similarity: 0.61 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.60 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate	Similarity: 0.57 Measured: 0.599 Predicted: 1.38 Bis(2-ethylhexyl) phosphate
Similarity: 0.55 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.54 Measured: 2.69 Predicted: 1.69 2-Ethylhexyl diphenyl phosphate

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	0.56

*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: -0.251 N-(2-Carboxyethyl)-N-(1-oxooctadecyl)-be...	Similarity: 0.84 Measured: 1.27 Predicted: 1.42 Octacosanoic acid, 2-hydroxyethyl ester	Similarity: 0.82 Measured: 0.319 Predicted: 0.607 N,N'-Ethylene distearylamide	Similarity: 0.80 Measured: 1.48 Predicted: 1.00 N,N'-Dioctadecylcarbamimidic acid	Similarity: 0.78 Measured: 0.857 Predicted: 1.33 Diisodecyl phthalate	Similarity: 0.78 Measured: 0.520 Predicted: 1.42 4-Tetradecylbenzenesulfonic acid
Similarity: 0.76 Measured: 0.875 Predicted: 1.34 Diheptyl phthalate	Similarity: 0.74 Measured: 0.0210 Predicted: 1.13 Tris(2-ethylhexyl) trimellitate	Similarity: 0.74 Measured: 1.99 Predicted: 1.25 Di(2-ethylhexyl) phthalate	Similarity: 0.71 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.70 Measured: 1.01 Predicted: 1.63 Tris(2-ethylhexyl) phosphate