TEST5.1.3 results for DTXCID50261427 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoate

Chemical Identifiers

Preferred name: Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoate
DTXSID: DTXSID30310301
DTXCID: DTXCID50261427
CASRN: 27961-57-5
Molecular weight: 238.283

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
2.90E-05 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-3.87
Group contribution	-4.55
Nearest neighbor	-5.20
Consensus	-4.54

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	0.76

*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: -4.54 Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-me...	Similarity: 0.70 Measured: -3.64 Predicted: -3.51 2,4-D isopropyl ester	Similarity: 0.66 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.66 Measured: -4.52 Predicted: -4.19 Promecarb	Similarity: 0.66 Measured: -3.85 Predicted: -4.46 Fenobucarb	Similarity: 0.65 Measured: -5.00 Predicted: -6.47 Benalaxyl
Similarity: 0.65 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.65 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.64 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.64 Measured: -3.16 Predicted: -4.25 Triethyl citrate	Similarity: 0.61 Measured: -8.13 Predicted: -8.48 Dimethomorph

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	0.33

*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: -4.54 Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-me...	Similarity: 0.76 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.71 Measured: -4.21 Predicted: -4.31 2,4-D Butyl ester	Similarity: 0.71 Measured: -5.92 Predicted: -5.88 2,4,5-T 2-Ethylhexyl	Similarity: 0.70 Measured: -2.91 Predicted: -3.44 Ethyl 2-benzyl-3-oxobutanoate	Similarity: 0.70 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl
Similarity: 0.69 Measured: -5.35 Predicted: -5.34 2,4-D-Butotyl	Similarity: 0.69 Measured: -4.82 Predicted: -5.03 Butyl (2,4,5-trichlorophenoxy)acetate	Similarity: 0.68 Measured: -4.61 Predicted: -5.34 Metalaxyl-M	Similarity: 0.68 Measured: -5.82 Predicted: -5.78 2,4,5-T-butotyl	Similarity: 0.67 Measured: -6.08 Predicted: -6.40 Diofenolan