TEST5.1.3 results for DTXCID80715827 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl acetate

Chemical Identifiers

Preferred name: 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl acetate
DTXSID: DTXSID80765084
DTXCID: DTXCID80715827
CASRN: 113461-65-7
Molecular weight: 266.63

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
3.91E-07 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.19
Group contribution	-7.69
Nearest neighbor	-4.34
Consensus	-6.41

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	1.63

*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: -6.41 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydro...	Similarity: 0.74 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.73 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.69 Measured: -6.52 Predicted: -10.1 Bromindigo R	Similarity: 0.67 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.63 Measured: -9.06 Predicted: -9.32 Alizarin
Similarity: 0.63 Measured: -7.61 Predicted: -9.17 C.I.Solvent Orange 86	Similarity: 0.58 Measured: -8.52 Predicted: -9.12 9,10-Anthracenedione, 1-amino-4-hydroxy-	Similarity: 0.57 Measured: -6.70 Predicted: -9.99 Benzo[b]thiophen-3(2H)-one, 6-ethoxy-2-(...	Similarity: 0.56 Measured: -12.4 Predicted: -11.0 Anthracene-9,10-dione, 1-amino-5,8-dichl...	Similarity: 0.55 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	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: -6.41 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydro...	Similarity: 0.75 Measured: -5.96 Predicted: -4.44 Dichlone	Similarity: 0.75 Measured: -3.68 Predicted: -4.24 1,2-Diphenylethanedione	Similarity: 0.75 Measured: -3.39 Predicted: -2.97 Ethyl benzoylacetate	Similarity: 0.73 Measured: -6.35 Predicted: -5.24 2-Amino-3-chloro-1,4-naphthoquinone	Similarity: 0.67 Measured: -5.66 Predicted: -4.38 Benzoin
Similarity: 0.63 Measured: -11.1 Predicted: -11.5 Vat Blue 4B	Similarity: 0.61 Measured: -6.68 Predicted: -7.92 1-Hydroxyanthraquinone	Similarity: 0.61 Measured: -3.74 Predicted: -3.71 1,2-Diphenylethanone	Similarity: 0.59 Measured: -6.44 Predicted: -9.06 Pyrazoxyfen	Similarity: 0.59 Measured: -11.0 Predicted: -9.72 9,10-Anthracenedione, 1-[(2-hydroxyethyl...