TEST5.1.3 results for DTXCID50112384 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: 5-Oxooctanoic acid
DTXSID: DTXSID90189893
DTXCID: DTXCID50112384
CASRN: 3637-14-7
Molecular weight: 158.197

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
2.40E-04 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-3.48
Group contribution	-3.46
Nearest neighbor	-3.92
Consensus	-3.62

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	0.22

*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: -3.62 5-Oxooctanoic acid	Similarity: 0.72 Measured: -0.205 Predicted: -0.573 2-Nonanone	Similarity: 0.60 Measured: -0.268 Predicted: -0.470 Methyl octanoate	Similarity: 0.57 Measured: 0.772 Predicted: 0.370 Octane, 1-fluoro-	Similarity: 0.54 Measured: -2.07 Predicted: -1.89 1-Decanol	Similarity: 0.53 Measured: -0.775 Predicted: -0.877 2-Ethylhexyl chloroformate
Similarity: 0.53 Measured: 0.130 Predicted: 0.0467 2-Octanone	Similarity: 0.52 Measured: -4.90 Predicted: -4.73 Tridecanoic acid

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	0.54

*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: -3.62 5-Oxooctanoic acid	Similarity: 0.81 Measured: -2.43 Predicted: -2.60 Octanoic acid	Similarity: 0.79 Measured: -2.78 Predicted: -2.96 Nonanoic acid	Similarity: 0.78 Measured: -6.54 Predicted: -6.14 Octanedioic acid	Similarity: 0.75 Measured: -7.97 Predicted: -6.38 Nonanedioic acid	Similarity: 0.72 Measured: -3.44 Predicted: -3.50 Decanoic acid
Similarity: 0.70 Measured: -7.26 Predicted: -6.78 Decanedioic acid	Similarity: 0.67 Measured: -0.570 Predicted: -1.05 2-Decanone	Similarity: 0.65 Measured: -2.42 Predicted: -4.26 Undecanoic acid	Similarity: 0.64 Measured: -1.10 Predicted: -1.15 1-Octanol	Similarity: 0.61 Measured: -1.17 Predicted: -1.30 2-Nonanol