TEST5.1.3 results for DTXCID10419967 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)-pyridine

Chemical Identifiers

Preferred name: (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)-pyridine
DTXSID: DTXSID50469148
DTXCID: DTXCID10419967
CASRN: 852238-93-8
Molecular weight: 252.361

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
139 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	2.18
Single model	1.52
Group contribution	2.11
Nearest neighbor	2.76
Consensus	2.14

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: 2.14 (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)...	Similarity: 0.76 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.70 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.57 Measured: 3.32 Predicted: 2.22 N-Phenyl-1-naphthylamine	Similarity: 0.56 Measured: 1.59 Predicted: 1.98 Bis(4-(dimethylamino)phenyl)methanone	Similarity: 0.55 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol
Similarity: 0.53 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate	Similarity: 0.52 Measured: 0.385 Predicted: 2.10 2,2'-Disulfanediyldinaphthalene	Similarity: 0.52 Measured: 1.97 Predicted: 1.89 Trioctylamine	Similarity: 0.51 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	0.50

*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: 2.14 (S)-3-benzyl-5-(1-methylpyrrolidin-2-yl)...	Similarity: 0.70 Measured: 3.03 Predicted: 2.80 (2R,6S)-Fenpropimorph	Similarity: 0.66 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.63 Measured: 3.12 Predicted: 2.31 2,6-Dicyclohexylphenol	Similarity: 0.62 Measured: 3.09 Predicted: 2.17 9,10-Anthracenedione, 2-pentyl-	Similarity: 0.62 Measured: 1.90 Predicted: 2.18 Spiroxamine
Similarity: 0.61 Measured: 2.59 Predicted: 2.14 Prochloraz	Similarity: 0.60 Measured: 2.39 Predicted: 2.20 N-Phenyl-2-naphthylamine	Similarity: 0.60 Measured: 2.06 Predicted: 2.01 Propiconazole	Similarity: 0.59 Measured: 3.13 Predicted: 1.89 N,N'-Diphenyl-p-phenylenediamine	Similarity: 0.59 Measured: 0.805 Predicted: 1.22 Benzyl butyl phthalate