TEST5.1.3 results for DTXCID10593655 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl}benzonitrile

Chemical Identifiers

Preferred name: 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl}benzonitrile
DTXSID: DTXSID00642904
DTXCID: DTXCID10593655
CASRN: 898782-43-9
Molecular weight: 322.43

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
107 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	2.06
Single model	1.34
Group contribution	2.17
Nearest neighbor	2.55
Consensus	2.03

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	0.89

*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: 2.03 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl...	Similarity: 0.58 Measured: 1.58 Predicted: 1.85 3,3'-((4-((2,6-Dichloro-4-nitrophenyl)az...	Similarity: 0.55 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.53 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.53 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol	Similarity: 0.50 Measured: 0.385 Predicted: 2.10 2,2'-Disulfanediyldinaphthalene

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	0.53

*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: 2.03 3-{4-[(Thiomorpholin-4-yl)methyl]benzoyl...	Similarity: 0.75 Measured: 3.65 Predicted: 2.43 4-Hexyl-4'-cyanobiphenyl	Similarity: 0.66 Measured: 0.829 Predicted: 1.07 C.I. Disperse Orange 73	Similarity: 0.65 Measured: 3.17 Predicted: 2.38 Es-fenvalerate	Similarity: 0.62 Measured: 3.09 Predicted: 2.17 9,10-Anthracenedione, 2-pentyl-	Similarity: 0.61 Measured: 2.12 Predicted: 1.75 Octabenzone
Similarity: 0.56 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...	Similarity: 0.55 Measured: 0.805 Predicted: 1.22 Benzyl butyl phthalate	Similarity: 0.53 Measured: 2.21 Predicted: 2.17 2-Ethylanthraquinone	Similarity: 0.52 Measured: 1.57 Predicted: 2.25 7,12-Benz(a)anthraquinone	Similarity: 0.52 Measured: 0.874 Predicted: 1.47 Methyl o-benzoylbenzoate