TEST5.1.3 results for DTXCID30456293 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 3-Hydroxy-4-methylpentanoic acid

Chemical Identifiers

Preferred name: 3-Hydroxy-4-methylpentanoic acid
DTXSID: DTXSID40505483
DTXCID: DTXCID30456293
CASRN: 5980-21-2
Molecular weight: 132.159

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
9.04E-04 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-3.20
Group contribution	-3.07
Nearest neighbor	-2.87
Consensus	-3.04

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	0.42

*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: -3.04 3-Hydroxy-4-methylpentanoic acid	Similarity: 0.81 Measured: -5.50 Predicted: -4.02 2-Hydroxyhexanoic acid	Similarity: 0.74 Measured: -2.47 Predicted: -2.75 1,2,3-Butanetriol	Similarity: 0.70 Measured: -2.52 Predicted: -2.29 2-Ethyl-1,3-hexanediol	Similarity: 0.68 Measured: -1.70 Predicted: -1.46 1,3-Butanediol	Similarity: 0.63 Measured: -0.309 Predicted: -0.647 2-Methylbutanoic acid
Similarity: 0.61 Measured: -0.646 Predicted: 0.243 4-Hydroxy-3-methylbutan-2-one	Similarity: 0.59 Measured: 0.961 Predicted: 1.07 2-Methyl-3-butanol	Similarity: 0.59 Measured: -0.507 Predicted: -0.613 4-Octanol	Similarity: 0.59 Measured: 0.0900 Predicted: -0.330 2-Heptanol	Similarity: 0.58 Measured: -2.41 Predicted: -2.50 1,5-Pentanediol

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	0.53

*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: -3.04 3-Hydroxy-4-methylpentanoic acid	Similarity: 0.76 Measured: -2.35 Predicted: -1.63 2,2,4-Trimethyl-1,3-pentanediol	Similarity: 0.76 Measured: -5.54 Predicted: -5.69 Glutaric acid	Similarity: 0.75 Measured: -0.708 Predicted: -0.660 Pentanoic acid	Similarity: 0.74 Measured: -7.48 Predicted: -6.32 Malic acid	Similarity: 0.73 Measured: -2.06 Predicted: -1.56 2-Hydroxyisobutyric acid
Similarity: 0.72 Measured: 0.307 Predicted: 0.0633 5-Methylhexan-2-ol	Similarity: 0.71 Measured: 0.283 Predicted: 0.237 2-Methyl-1-pentanol	Similarity: 0.70 Measured: -1.09 Predicted: -1.57 Lactic acid	Similarity: 0.70 Measured: -2.82 Predicted: -3.60 Propanedioic acid	Similarity: 0.70 Measured: -1.89 Predicted: -0.720 2-Methyl-2,4-pentanediol