TEST5.1.3 results for DTXCID00598093 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Chemical Identifiers

Preferred name: 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-nitrophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
DTXSID: DTXSID90647342
DTXCID: DTXCID00598093
CASRN: 136247-18-2
Molecular weight: 544.627

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
9.79 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.646
Single model	0.895
Group contribution	1.74
Nearest neighbor	0.682
Consensus	0.991

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: 0.991 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(...	Similarity: 0.75 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.65 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol	Similarity: 0.65 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.65 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42	Similarity: 0.62 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate
Similarity: 0.61 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.59 Measured: 1.59 Predicted: 1.98 Bis(4-(dimethylamino)phenyl)methanone	Similarity: 0.58 Measured: 3.29 Predicted: 2.53 alpha-Cyhalothrin	Similarity: 0.58 Measured: 2.69 Predicted: 1.69 2-Ethylhexyl diphenyl phosphate	Similarity: 0.57 Measured: 0.840 Predicted: -0.208 3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)d...

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	0.47

*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: 0.991 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(...	Similarity: 0.75 Measured: 0.829 Predicted: 1.07 C.I. Disperse Orange 73	Similarity: 0.75 Measured: 0.598 Predicted: 0.852 C.I. Pigment Orange 13	Similarity: 0.74 Measured: 0.619 Predicted: 0.168 C.I. Pigment Yellow 12	Similarity: 0.72 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: 0.70 Measured: 0.0210 Predicted: 1.13 Tris(2-ethylhexyl) trimellitate	Similarity: 0.70 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...	Similarity: 0.70 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.69 Measured: 3.16 Predicted: 2.09 N-(2-Ethylhexyl)-1-isopropyl-4-methylbic...	Similarity: 0.68 Measured: 0.857 Predicted: 1.33 Diisodecyl phthalate