TEST5.1.3 results for DTXCID3039084 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Octadecanamide, N-[2-[(2-aminoethyl)amino]ethyl]-

Chemical Identifiers

Preferred name: Octadecanamide, N-[2-[(2-aminoethyl)amino]ethyl]-
DTXSID: DTXSID9063087
DTXCID: DTXCID3039084
CASRN: 3574-73-0
Molecular weight: 369.638

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
3.16E-09 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-8.06
Group contribution	-11.7
Nearest neighbor	-5.73
Consensus	-8.50

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	0.53

*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: -8.50 Octadecanamide, N-[2-[(2-aminoethyl)amin...	Similarity: 0.80 Measured: -6.14 Predicted: -7.33 1-Octadecanoic acid	Similarity: 0.79 Measured: -5.20 Predicted: -5.10 (Z)-9-Octadecenoic acid methyl ester	Similarity: 0.77 Measured: -6.42 Predicted: -6.62 Hexadecanoic acid	Similarity: 0.75 Measured: -6.36 Predicted: -6.30 Pentadecanoic acid	Similarity: 0.75 Measured: -6.55 Predicted: -7.85 Heptacosane
Similarity: 0.74 Measured: -10.6 Predicted: -9.66 Triacontane	Similarity: 0.71 Measured: -5.89 Predicted: -5.19 Docosane	Similarity: 0.71 Measured: -4.21 Predicted: -3.80 1-Chlorohexadecane	Similarity: 0.69 Measured: -2.09 Predicted: -2.36 1-Dodecanamine	Similarity: 0.69 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	0.62

*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: -8.50 Octadecanamide, N-[2-[(2-aminoethyl)amin...	Similarity: 0.83 Measured: -7.72 Predicted: -5.96 Ethyl arachidate	Similarity: 0.82 Measured: -3.88 Predicted: -4.23 Hexadecylamine	Similarity: 0.82 Measured: -5.59 Predicted: -5.60 Ethyl stearate	Similarity: 0.82 Measured: -8.74 Predicted: -7.74 Eicosanoic acid	Similarity: 0.82 Measured: -4.40 Predicted: -5.64 Isopropyl octadecanoate
Similarity: 0.81 Measured: -7.35 Predicted: -6.25 1-Eicosanol	Similarity: 0.81 Measured: -4.87 Predicted: -5.00 Methyl stearate	Similarity: 0.81 Measured: -4.63 Predicted: -4.70 Ethyl hexadecanoate	Similarity: 0.81 Measured: -4.25 Predicted: -4.51 Hexadecanoic acid, 1-methylethyl ester	Similarity: 0.80 Measured: -5.57 Predicted: -5.81 1-Octadecanol