TEST5.1.3 results for DTXCID00349643 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 1-cyclohexyl-3-(4-hydroxyphenyl)urea

Chemical Identifiers

Preferred name: 1-cyclohexyl-3-(4-hydroxyphenyl)urea
DTXSID: DTXSID70398784
DTXCID: DTXCID00349643
CASRN: 38652-23-2
Molecular weight: 234.299

Model Results

Model name: TEST_VP
Model source: TEST5.1.3
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
N/A
4.91E-09 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-8.49
Group contribution	-8.78
Nearest neighbor	-7.66
Consensus	-8.31

Model Performance

Consensus model statistics
Training (80%)				Test (20%)
R²	RMSE	MAE	Coverage	R²	RMSE	MAE	Coverage
0.97	0.61	0.40	0.98	0.95	0.82	0.50	0.97

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	0.50
Similarity coefficient ≥ 0.5	0.86

*Mean absolute error in log10(mmHg)

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(mmHg)**
Test chemical Measured: N/A Predicted: -8.31 1-cyclohexyl-3-(4-hydroxyphenyl)urea	Similarity: 0.61 Measured: -3.83 Predicted: -3.86 3-Methyl-N-phenylaniline	Similarity: 0.60 Measured: -10.3 Predicted: -9.71 C.I. Disperse Yellow 3	Similarity: 0.57 Measured: -6.82 Predicted: -6.97 Carboxin	Similarity: 0.57 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.56 Measured: -6.52 Predicted: -10.1 Bromindigo R
Similarity: 0.55 Measured: -3.85 Predicted: -4.46 Fenobucarb	Similarity: 0.55 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.52 Measured: -3.17 Predicted: -3.15 Diphenylamine	Similarity: 0.51 Measured: -4.52 Predicted: -4.19 Promecarb	Similarity: 0.51 Measured: -7.61 Predicted: -9.17 C.I.Solvent Orange 86

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	0.40
Similarity coefficient ≥ 0.5	0.92

*Mean absolute error in log10(mmHg)

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(mmHg)**
Test chemical Measured: N/A Predicted: -8.31 1-cyclohexyl-3-(4-hydroxyphenyl)urea	Similarity: 0.91 Measured: -8.40 Predicted: -7.61 Siduron	Similarity: 0.84 Measured: -5.12 Predicted: -8.33 1,3-Diphenylurea	Similarity: 0.82 Measured: -9.46 Predicted: -8.40 Forchlorfenuron	Similarity: 0.80 Measured: -8.47 Predicted: -7.88 Daimuron	Similarity: 0.74 Measured: -9.05 Predicted: -8.35 Diflubenzuron
Similarity: 0.73 Measured: -8.41 Predicted: -8.61 Chloroxuron	Similarity: 0.67 Measured: -8.82 Predicted: -8.37 Lenacil	Similarity: 0.66 Measured: -8.52 Predicted: -8.14 Desmedipham	Similarity: 0.66 Measured: -8.20 Predicted: -7.47 N,N'-Diphenyl-p-phenylenediamine	Similarity: 0.65 Measured: -10.7 Predicted: -9.64 9,10-Anthracenedione, 1,4-bis(methylamin...