TEST5.1.3 results for DTXCID3048318 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: Cyclohexylbenzene
DTXSID: DTXSID3061188
DTXCID: DTXCID3048318
CASRN: 827-52-1
Molecular weight: 160.26

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
0.0399 mmHg (EPI Suite v 4.00, set=Training, CASRN=827-52-1)
0.0576 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-1.26
Group contribution	-1.30
Nearest neighbor	-1.15
Consensus	-1.24

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	0.35

*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: -1.40 Predicted: -1.24 Cyclohexylbenzene	Similarity: 0.86 Measured: -1.93 Predicted: -2.61 1,1-Diphenylethane	Similarity: 0.81 Measured: -2.09 Predicted: -1.60 Diphenylmethane	Similarity: 0.80 Measured: -1.50 Predicted: -1.90 2-Ethylnaphthalene	Similarity: 0.79 Measured: -0.609 Predicted: -0.547 1,4-Diisopropylbenzene	Similarity: 0.79 Measured: -2.22 Predicted: -2.05 Naphthalene, 1-(1-methylethyl)-
Similarity: 0.76 Measured: -1.51 Predicted: -1.57 Heptylbenzene	Similarity: 0.76 Measured: -0.429 Predicted: -0.850 Pentylcyclohexane	Similarity: 0.74 Measured: -1.95 Predicted: -2.20 Benzene, octyl-	Similarity: 0.71 Measured: -3.92 Predicted: -4.31 Phenanthrene	Similarity: 0.68 Measured: -5.27 Predicted: -4.72 2-Methylanthracene

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	0.16

*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: -1.40 Predicted: -1.24 Cyclohexylbenzene	Similarity: 0.90 Measured: -0.210 Predicted: -0.287 sec-Pentylbenzene	Similarity: 0.85 Measured: -2.29 Predicted: -2.80 2-Isopropylnaphthalene	Similarity: 0.85 Measured: -0.967 Predicted: -0.990 1,1'-Bicyclohexyl	Similarity: 0.81 Measured: -2.05 Predicted: -2.06 Biphenyl	Similarity: 0.81 Measured: 0.0250 Predicted: -0.0133 Butylbenzene
Similarity: 0.80 Measured: 0.243 Predicted: 0.187 sec-Butylbenzene	Similarity: 0.79 Measured: 0.117 Predicted: 0.187 Butylcyclohexane	Similarity: 0.79 Measured: -3.30 Predicted: -3.71 No structure image 25640-78-2 Isopropylbiphenyl	Similarity: 0.78 Measured: -0.358 Predicted: -0.633 Pentylbenzene	Similarity: 0.78 Measured: -2.37 Predicted: -2.22 2,6-Dimethylnaphthalene