TEST5.1.3 results for DTXCID403172 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: Isometheptene
DTXSID: DTXSID9023172
DTXCID: DTXCID403172
CASRN: 503-01-5
Molecular weight: 141.258

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
0.880 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	0.146
Group contribution	0.0104
Nearest neighbor	-0.322
Consensus	-0.0554

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: -0.0554 Isometheptene	Similarity: 0.62 Measured: 0.458 Predicted: 0.460 Piperidine, 5-ethyl-2-methyl-	Similarity: 0.54 Measured: 1.90 Predicted: 1.56 Diisopropylamine	Similarity: 0.52 Measured: 1.30 Predicted: 1.19 Dipropylamine	Similarity: 0.51 Measured: 0.0900 Predicted: -0.330 2-Heptanol

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	0.19

*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: -0.0554 Isometheptene	Similarity: 0.68 Measured: -0.565 Predicted: -0.490 6-Methylhept-5-en-2-ol	Similarity: 0.67 Measured: -0.815 Predicted: -0.690 Dipentylamine	Similarity: 0.66 Measured: 0.413 Predicted: 0.173 N-Butyl-1-butanamine	Similarity: 0.62 Measured: 0.862 Predicted: 0.803 2-Methyl-N-(2-methylpropyl)-1-propanamin...	Similarity: 0.61 Measured: -0.575 Predicted: -0.450 N,N'-Di-tert-butylethane-1,2-diamine
Similarity: 0.55 Measured: 0.423 Predicted: 0.430 Piperazine, 2,5-dimethyl-	Similarity: 0.55 Measured: -0.592 Predicted: -0.633 3-Octanol	Similarity: 0.54 Measured: -0.866 Predicted: -0.647 2-Ethyl-1-hexanol	Similarity: 0.53 Measured: -0.796 Predicted: -1.23 Linalool	Similarity: 0.51 Measured: -1.80 Predicted: -2.33 2-Propanol, 1-(cyclohexylamino)-