TEST5.1.3 results for DTXCID40394859 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 2-Pyrrolidinone, 1-[(4-methoxyphenyl)methyl]-4-methyl-

Chemical Identifiers

Preferred name: 2-Pyrrolidinone, 1-[(4-methoxyphenyl)methyl]-4-methyl-
DTXSID: DTXSID70444038
DTXCID: DTXCID40394859
CASRN: 282535-38-0
Molecular weight: 219.284

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
8.59E-06 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-4.14
Group contribution	-5.24
Nearest neighbor	-5.82
Consensus	-5.07

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	1.05

*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: -5.07 2-Pyrrolidinone, 1-[(4-methoxyphenyl)met...	Similarity: 0.74 Measured: -4.75 Predicted: -7.51 Octylbicycloheptenedicarboximide	Similarity: 0.73 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.73 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.71 Measured: -4.50 Predicted: -5.12 Metolachlor	Similarity: 0.67 Measured: -6.68 Predicted: -6.27 Thenylchlor
Similarity: 0.63 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.63 Measured: -8.32 Predicted: -7.47 Mefenacet	Similarity: 0.63 Measured: -7.59 Predicted: -7.26 Fenazaquin	Similarity: 0.62 Measured: -7.53 Predicted: -7.54 Furathiocarb	Similarity: 0.61 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen

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	0.77

*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: -5.07 2-Pyrrolidinone, 1-[(4-methoxyphenyl)met...	Similarity: 0.83 Measured: -6.76 Predicted: -6.94 Napropamide	Similarity: 0.78 Measured: -3.18 Predicted: -4.63 Butam	Similarity: 0.74 Measured: -7.52 Predicted: -5.80 Diphenamid	Similarity: 0.72 Measured: -5.54 Predicted: -5.85 Butachlor	Similarity: 0.70 Measured: -6.08 Predicted: -6.40 Diofenolan
Similarity: 0.69 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.69 Measured: -6.72 Predicted: -5.66 Cocaine	Similarity: 0.69 Measured: -3.89 Predicted: -4.46 Fenpropidin	Similarity: 0.68 Measured: -4.61 Predicted: -5.34 Metalaxyl-M	Similarity: 0.68 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl