TEST5.1.3 results for DTXCID80364531 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1,1,1,3,3-Pentaphenylpropan-2-one

Chemical Identifiers

Preferred name: 1,1,1,3,3-Pentaphenylpropan-2-one
DTXSID: DTXSID90413680
DTXCID: DTXCID80364531
CASRN: 7239-16-9
Molecular weight: 438.57

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
515 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	2.03
Single model	3.16
Group contribution	3.55
Nearest neighbor	2.11
Consensus	2.71

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	0.93

*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: 2.71 1,1,1,3,3-Pentaphenylpropan-2-one	Similarity: 0.82 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol	Similarity: 0.72 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.66 Measured: 0.385 Predicted: 2.10 2,2'-Disulfanediyldinaphthalene	Similarity: 0.66 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate	Similarity: 0.65 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42
Similarity: 0.64 Measured: 2.69 Predicted: 1.69 2-Ethylhexyl diphenyl phosphate	Similarity: 0.63 Measured: 3.32 Predicted: 2.22 N-Phenyl-1-naphthylamine	Similarity: 0.61 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.61 Measured: 0.818 Predicted: N/A 4,4'-Thiobis(6-tert-butyl-m-cresol)	Similarity: 0.57 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	0.47

*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: 2.71 1,1,1,3,3-Pentaphenylpropan-2-one	Similarity: 0.80 Measured: 2.62 Predicted: 2.92 Trityl chloride	Similarity: 0.74 Measured: 0.619 Predicted: 0.168 C.I. Pigment Yellow 12	Similarity: 0.73 Measured: 3.09 Predicted: 2.17 9,10-Anthracenedione, 2-pentyl-	Similarity: 0.72 Measured: 3.17 Predicted: 2.38 Es-fenvalerate	Similarity: 0.72 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...
Similarity: 0.72 Measured: 1.45 Predicted: 2.13 No structure image 26967-76-0 Tris(isopropylphenyl) phosphate	Similarity: 0.72 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.70 Measured: 1.57 Predicted: 2.25 7,12-Benz(a)anthraquinone	Similarity: 0.70 Measured: 0.752 Predicted: 1.02 C.I. Solvent Red 24	Similarity: 0.68 Measured: 0.829 Predicted: 1.07 C.I. Disperse Orange 73