TEST5.1.3 results for DTXCID0029 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: Acrylonitrile
DTXSID: DTXSID5020029
DTXCID: DTXCID0029
CASRN: 107-13-1
Molecular weight: 53.064

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
109 mmHg (EPI Suite v 4.00, set=Training, CASRN=107-13-1)
76.7 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	2.09
Group contribution	N/A
Nearest neighbor	1.68
Consensus	1.88

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	0.34

*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: 2.04 Predicted: 1.88 Acrylonitrile	Similarity: 0.97 Measured: 1.85 Predicted: 1.86 Methacrylonitrile	Similarity: 0.93 Measured: 1.51 Predicted: 1.66 2-Butenenitrile	Similarity: 0.69 Measured: 1.27 Predicted: 1.30 Allyl cyanide	Similarity: 0.66 Measured: 2.44 Predicted: 2.33 Acrolein	Similarity: 0.65 Measured: -0.924 Predicted: -0.0467 Lactonitrile
Similarity: 0.64 Measured: 3.47 Predicted: 2.95 Vinyl chloride	Similarity: 0.63 Measured: 4.30 Predicted: 3.67 Vinyl fluoride	Similarity: 0.62 Measured: 0.856 Predicted: 0.693 2-Chloroethanol	Similarity: 0.62 Measured: 3.84 Predicted: 3.22 Fluoroethane	Similarity: 0.60 Measured: 1.08 Predicted: 1.35 1-Chloropropan-2-one

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	0.46

*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: 2.04 Predicted: 1.88 Acrylonitrile	Similarity: 0.72 Measured: 1.68 Predicted: 1.33 Propionitrile	Similarity: 0.69 Measured: 1.95 Predicted: 2.14 Acetonitrile	Similarity: 0.69 Measured: 1.42 Predicted: 1.37 Allyl alcohol	Similarity: 0.67 Measured: -1.10 Predicted: -0.0900 3-Hydroxypropanenitrile	Similarity: 0.67 Measured: 1.52 Predicted: 1.50 2-Methylpropanenitrile
Similarity: 0.67 Measured: 2.57 Predicted: 2.43 Allyl chloride	Similarity: 0.65 Measured: 0.599 Predicted: 0.343 Acrylic acid	Similarity: 0.65 Measured: 3.30 Predicted: 2.76 1-Fluoropropane	Similarity: 0.64 Measured: 2.91 Predicted: 0.910 Cyanic acid	Similarity: 0.64 Measured: 1.29 Predicted: 1.20 Butanenitrile