TEST5.1.3 results for DTXCID80558852 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 3-Amino-4-phenoxybenzoic acid

Chemical Identifiers

Preferred name: 3-Amino-4-phenoxybenzoic acid
DTXSID: DTXSID50608095
DTXCID: DTXCID80558852
CASRN: 37531-32-1
Molecular weight: 229.235

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
1.79E-08 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-5.97
Group contribution	-8.80
Nearest neighbor	-8.48
Consensus	-7.75

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	0.68

*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: -7.75 3-Amino-4-phenoxybenzoic acid	Similarity: 0.73 Measured: -6.92 Predicted: -7.79 Aclonifen	Similarity: 0.67 Measured: -9.70 Predicted: -9.33 1,4-Diamino-9,10-anthracenedione	Similarity: 0.67 Measured: -8.52 Predicted: -9.12 9,10-Anthracenedione, 1-amino-4-hydroxy-	Similarity: 0.65 Measured: -12.4 Predicted: -11.0 Anthracene-9,10-dione, 1-amino-5,8-dichl...	Similarity: 0.64 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen
Similarity: 0.59 Measured: -9.06 Predicted: -9.32 Alizarin	Similarity: 0.57 Measured: -3.00 Predicted: -3.35 3,5-Dichlorodiphenyl ether	Similarity: 0.57 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.56 Measured: -3.91 Predicted: -4.16 3,3',4-Trichlorodiphenyl ether	Similarity: 0.55 Measured: -7.76 Predicted: -6.90 2,3-Dichloro-7,8-difluorooxanthrene

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	0.64

*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: -7.75 3-Amino-4-phenoxybenzoic acid	Similarity: 0.72 Measured: -4.92 Predicted: -5.76 N-Phenyl-1,4-benzenediamine	Similarity: 0.70 Measured: -10.3 Predicted: -9.28 2-Aminoanthraquinone	Similarity: 0.66 Measured: -10.2 Predicted: -9.14 N-(2,4-Dinitrophenyl)benzene-1,4-diamine	Similarity: 0.65 Measured: -8.30 Predicted: -7.90 1-Aminoanthraquinone	Similarity: 0.64 Measured: -6.82 Predicted: -6.50 Quinoxyfen
Similarity: 0.63 Measured: -7.00 Predicted: -6.98 Bifenox	Similarity: 0.62 Measured: -5.57 Predicted: -5.22 2,2'-Biphenyldiamine	Similarity: 0.61 Measured: -10.2 Predicted: -8.70 2-Hydroxyanthraquinone	Similarity: 0.61 Measured: -8.22 Predicted: -7.58 Fenoxycarb	Similarity: 0.60 Measured: -8.41 Predicted: -8.61 Chloroxuron