TEST5.1.3 results for DTXCID20748558 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of L-Phenylalanyl-D-tyrosine

Chemical Identifiers

Preferred name: L-Phenylalanyl-D-tyrosine
DTXSID: DTXSID30797815
DTXCID: DTXCID20748558
CASRN: 66421-18-9
Molecular weight: 328.368

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
1.46E-10 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.70
Group contribution	-13.7
Nearest neighbor	-8.10
Consensus	-9.84

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	1.03

*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: -9.84 L-Phenylalanyl-D-tyrosine	Similarity: 0.70 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.65 Measured: -8.52 Predicted: -9.12 9,10-Anthracenedione, 1-amino-4-hydroxy-	Similarity: 0.65 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.64 Measured: -10.3 Predicted: -9.71 C.I. Disperse Yellow 3	Similarity: 0.63 Measured: -9.13 Predicted: -8.01 Chlorophacinone
Similarity: 0.63 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.63 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.63 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.62 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.62 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	0.82

*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: -9.84 L-Phenylalanyl-D-tyrosine	Similarity: 0.68 Measured: -8.22 Predicted: -7.58 Fenoxycarb	Similarity: 0.67 Measured: -5.08 Predicted: -5.37 Benzyl butyl phthalate	Similarity: 0.67 Measured: -11.0 Predicted: -9.72 9,10-Anthracenedione, 1-[(2-hydroxyethyl...	Similarity: 0.66 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.66 Measured: -3.09 Predicted: -4.47 4-Nonylphenol
Similarity: 0.65 Measured: -8.47 Predicted: -7.88 Daimuron	Similarity: 0.65 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.65 Measured: -6.20 Predicted: -5.85 Flamprop M-isopropyl	Similarity: 0.65 Measured: -5.85 Predicted: -4.26 Clorophene	Similarity: 0.65 Measured: -9.05 Predicted: -8.35 Diflubenzuron