TEST5.1.3 results for DTXCID70568501 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Methyl 4-(benzyloxy)-2-bromo-5-methoxybenzoate

Chemical Identifiers

Preferred name: Methyl 4-(benzyloxy)-2-bromo-5-methoxybenzoate
DTXSID: DTXSID90617747
DTXCID: DTXCID70568501
CASRN: 139963-13-6
Molecular weight: 351.196

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
1.85E-06 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-6.07
Group contribution	-5.84
Nearest neighbor	-5.29
Consensus	-5.73

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	0.89

*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: -5.73 Methyl 4-(benzyloxy)-2-bromo-5-methoxybe...	Similarity: 0.81 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen	Similarity: 0.80 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.79 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.77 Measured: -7.59 Predicted: -7.26 Fenazaquin	Similarity: 0.77 Measured: -5.00 Predicted: -6.47 Benalaxyl
Similarity: 0.76 Measured: -3.64 Predicted: -3.51 2,4-D isopropyl ester	Similarity: 0.73 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.71 Measured: -2.77 Predicted: -2.64 Phenyl benzoate	Similarity: 0.70 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.70 Measured: -9.13 Predicted: -8.01 Chlorophacinone

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	0.28

*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: -5.73 Methyl 4-(benzyloxy)-2-bromo-5-methoxybe...	Similarity: 0.87 Measured: -5.08 Predicted: -5.37 Benzyl butyl phthalate	Similarity: 0.87 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.83 Measured: -5.32 Predicted: -5.30 Butyl cyclohexyl phthalate	Similarity: 0.83 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.82 Measured: -6.08 Predicted: -6.40 Diofenolan
Similarity: 0.82 Measured: -5.35 Predicted: -5.34 2,4-D-Butotyl	Similarity: 0.81 Measured: -5.82 Predicted: -5.78 2,4,5-T-butotyl	Similarity: 0.81 Measured: -8.23 Predicted: -7.52 Halfenprox	Similarity: 0.81 Measured: -5.92 Predicted: -5.88 2,4,5-T 2-Ethylhexyl	Similarity: 0.80 Measured: -7.00 Predicted: -6.98 Bifenox