TEST5.1.3 results for DTXCID80235777 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: 1,4-Dibenzylbenzene
DTXSID: DTXSID00284626
DTXCID: DTXCID80235777
CASRN: 793-23-7
Molecular weight: 258.364

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
4.38E-06 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-5.91
Group contribution	-5.37
Nearest neighbor	-4.80
Consensus	-5.36

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	0.58

*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: -5.36 1,4-Dibenzylbenzene	Similarity: 0.87 Measured: -3.60 Predicted: -4.76 o-Terphenyl	Similarity: 0.86 Measured: -2.09 Predicted: -1.60 Diphenylmethane	Similarity: 0.84 Measured: -9.85 Predicted: -9.00 Anthracene, 9,10-diphenyl-	Similarity: 0.83 Measured: -1.93 Predicted: -2.61 1,1-Diphenylethane	Similarity: 0.81 Measured: -1.95 Predicted: -2.20 Benzene, octyl-
Similarity: 0.79 Measured: -1.51 Predicted: -1.57 Heptylbenzene	Similarity: 0.78 Measured: -6.19 Predicted: -5.96 2-tert-Butylanthracene	Similarity: 0.77 Measured: -5.27 Predicted: -4.72 2-Methylanthracene	Similarity: 0.77 Measured: -8.21 Predicted: -7.95 Chrysene	Similarity: 0.76 Measured: -6.68 Predicted: -7.96 Benz(a)anthracene

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	0.48

*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: -5.36 1,4-Dibenzylbenzene	Similarity: 0.93 Measured: -5.25 Predicted: -5.02 Benzhydrylbenzene	Similarity: 0.92 Measured: -2.14 Predicted: -1.78 Bibenzyl	Similarity: 0.88 Measured: -7.00 Predicted: -4.40 1,1':4',1''-Terphenyl	Similarity: 0.87 Measured: -4.76 Predicted: -4.63 1,1':3',1''-Terphenyl	Similarity: 0.86 Measured: -4.46 Predicted: -4.98 2-Phenylnaphthalene
Similarity: 0.85 Measured: -7.30 Predicted: -6.97 Anthracene, 9-phenyl-	Similarity: 0.83 Measured: -3.30 Predicted: -3.71 No structure image 25640-78-2 Isopropylbiphenyl	Similarity: 0.83 Measured: -2.89 Predicted: -3.00 n-Decylbenzene	Similarity: 0.83 Measured: -3.62 Predicted: -3.58 n-Undecylbenzene	Similarity: 0.83 Measured: -5.28 Predicted: -5.33 2-Ethylanthracene