TEST5.1.3 results for DTXCID60143301 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2-phenyl-3(4H)-quinazolinyl)propyl)-

Chemical Identifiers

Preferred name: Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2-phenyl-3(4H)-quinazolinyl)propyl)-
DTXSID: DTXSID30220810
DTXCID: DTXCID60143301
CASRN: 70540-68-0
Molecular weight: 376.46

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
4.39 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.470
Single model	0.325
Group contribution	N/A
Nearest neighbor	1.13
Consensus	0.642

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	0.74

*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: 0.642 Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2...	Similarity: 0.68 Measured: -1.00 Predicted: 0.130 Imazamox	Similarity: 0.60 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.58 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.56 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.54 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol
Similarity: 0.54 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42	Similarity: 0.53 Measured: 1.59 Predicted: 1.98 Bis(4-(dimethylamino)phenyl)methanone	Similarity: 0.51 Measured: 2.63 Predicted: 1.71 Isodecyl 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	0.47

*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: 0.642 Piperazine, 1-methyl-4-(1-oxo-3-(4-oxo-2...	Similarity: 0.67 Measured: 0.204 Predicted: 0.400 Imazethapyr	Similarity: 0.63 Measured: 2.59 Predicted: 2.14 Prochloraz	Similarity: 0.62 Measured: 0.598 Predicted: 0.852 C.I. Pigment Orange 13	Similarity: 0.61 Measured: 3.09 Predicted: 2.17 9,10-Anthracenedione, 2-pentyl-	Similarity: 0.60 Measured: 2.12 Predicted: 1.75 Octabenzone
Similarity: 0.60 Measured: 0.829 Predicted: 1.07 C.I. Disperse Orange 73	Similarity: 0.60 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...	Similarity: 0.60 Measured: 0.698 Predicted: 1.34 3-Hydroxy-2-naphthanilide	Similarity: 0.59 Measured: 3.16 Predicted: 2.09 N-(2-Ethylhexyl)-1-isopropyl-4-methylbic...	Similarity: 0.59 Measured: 0.619 Predicted: 0.168 C.I. Pigment Yellow 12