TEST5.1.3 results for DTXCID40508252 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Dibenzyl pyridine-2,5-dicarboxylate

Chemical Identifiers

Preferred name: Dibenzyl pyridine-2,5-dicarboxylate
DTXSID: DTXSID70557470
DTXCID: DTXCID40508252
CASRN: 24202-70-8
Molecular weight: 347.37

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
2.77E-07 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-6.92
Group contribution	-7.26
Nearest neighbor	-5.49
Consensus	-6.56

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: -6.56 Dibenzyl pyridine-2,5-dicarboxylate	Similarity: 0.83 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.80 Measured: -7.59 Predicted: -7.26 Fenazaquin	Similarity: 0.78 Measured: -2.77 Predicted: -2.64 Phenyl benzoate	Similarity: 0.77 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.77 Measured: -8.82 Predicted: -8.89 Es-fenvalerate
Similarity: 0.75 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.75 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.74 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.74 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.73 Measured: -3.13 Predicted: -3.66 2-Propanone, 1,3-diphenyl-

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	0.46

*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: -6.56 Dibenzyl pyridine-2,5-dicarboxylate	Similarity: 0.94 Measured: -5.08 Predicted: -5.37 Benzyl butyl phthalate	Similarity: 0.88 Measured: -5.32 Predicted: -5.30 Butyl cyclohexyl phthalate	Similarity: 0.87 Measured: -6.06 Predicted: -5.86 Dicyclohexyl phthalate	Similarity: 0.87 Measured: -3.65 Predicted: -3.08 Benzyl benzoate	Similarity: 0.85 Measured: -4.85 Predicted: -5.75 Dihexyl phthalate
Similarity: 0.83 Measured: -4.70 Predicted: -4.58 Dibutyl 1,2-benzenedicarboxylate	Similarity: 0.83 Measured: -7.00 Predicted: -6.40 Di-n-octyl phthalate	Similarity: 0.83 Measured: -6.85 Predicted: -6.55 Di(2-ethylhexyl) phthalate	Similarity: 0.82 Measured: -5.26 Predicted: -6.38 Diisooctyl phthalate	Similarity: 0.81 Measured: -6.27 Predicted: -6.72 Diisononyl phthalate