TEST5.1.3 results for DTXCID70376906 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1-[1-[4-[(1-Acetyl-4-piperidinyl)oxy]-2-methoxybenzoyl]-4-piperidinyl]-1,4-dihydro-2H-3,1-benzoxazin-2-one

Chemical Identifiers

Preferred name: 1-[1-[4-[(1-Acetyl-4-piperidinyl)oxy]-2-methoxybenzoyl]-4-piperidinyl]-1,4-dihydro-2H-3,1-benzoxazin-2-one
DTXSID: DTXSID30426072
DTXCID: DTXCID70376906
CASRN: 162042-44-6
Molecular weight: 507.587

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
5.76 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.693
Single model	0.113
Group contribution	0.904
Nearest neighbor	1.33
Consensus	0.761

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	0.76

*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: 0.761 1-[1-[4-[(1-Acetyl-4-piperidinyl)oxy]-2-...	Similarity: 0.74 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.70 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.63 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate	Similarity: 0.61 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.61 Measured: 1.59 Predicted: 1.98 Bis(4-(dimethylamino)phenyl)methanone
Similarity: 0.61 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42	Similarity: 0.60 Measured: 2.69 Predicted: 1.69 2-Ethylhexyl diphenyl phosphate	Similarity: 0.60 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol	Similarity: 0.58 Measured: 0.840 Predicted: -0.208 3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)d...	Similarity: 0.56 Measured: 3.29 Predicted: 2.53 alpha-Cyhalothrin

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	0.44

*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: 0.761 1-[1-[4-[(1-Acetyl-4-piperidinyl)oxy]-2-...	Similarity: 0.74 Measured: 1.41 Predicted: 1.55 Rotenone	Similarity: 0.73 Measured: 0.598 Predicted: 0.852 C.I. Pigment Orange 13	Similarity: 0.72 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...	Similarity: 0.72 Measured: 0.619 Predicted: 0.168 C.I. Pigment Yellow 12	Similarity: 0.72 Measured: 0.0210 Predicted: 1.13 Tris(2-ethylhexyl) trimellitate
Similarity: 0.71 Measured: 0.829 Predicted: 1.07 C.I. Disperse Orange 73	Similarity: 0.71 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.71 Measured: 0.489 Predicted: 1.09 4'-[2-(2,4-Di-tert-pentylphenoxy)butyram...	Similarity: 0.70 Measured: 1.92 Predicted: 1.86 Sulcofuron	Similarity: 0.69 Measured: 3.16 Predicted: 2.09 N-(2-Ethylhexyl)-1-isopropyl-4-methylbic...