TEST5.1.3 results for DTXCID30583831 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Ethyl 4-(3,4-dichlorophenyl)-4-oxobutanoate

Chemical Identifiers

Preferred name: Ethyl 4-(3,4-dichlorophenyl)-4-oxobutanoate
DTXSID: DTXSID00633079
DTXCID: DTXCID30583831
CASRN: 75381-58-7
Molecular weight: 275.13

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
5.14E-05 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-4.09
Group contribution	-4.64
Nearest neighbor	-4.14
Consensus	-4.29

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	1.41

*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: -4.29 Ethyl 4-(3,4-dichlorophenyl)-4-oxobutano...	Similarity: 0.79 Measured: -3.64 Predicted: -3.51 2,4-D isopropyl ester	Similarity: 0.75 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.74 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.69 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen	Similarity: 0.67 Measured: -5.00 Predicted: -6.47 Benalaxyl
Similarity: 0.65 Measured: -6.52 Predicted: -10.1 Bromindigo R	Similarity: 0.64 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.62 Measured: -3.16 Predicted: -4.25 Triethyl citrate	Similarity: 0.61 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	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	0.28

*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: -4.29 Ethyl 4-(3,4-dichlorophenyl)-4-oxobutano...	Similarity: 0.82 Measured: -4.82 Predicted: -5.03 Butyl (2,4,5-trichlorophenoxy)acetate	Similarity: 0.82 Measured: -4.21 Predicted: -4.31 2,4-D Butyl ester	Similarity: 0.82 Measured: -3.39 Predicted: -2.97 Ethyl benzoylacetate	Similarity: 0.80 Measured: -5.82 Predicted: -5.78 2,4,5-T-butotyl	Similarity: 0.80 Measured: -5.35 Predicted: -5.34 2,4-D-Butotyl
Similarity: 0.79 Measured: -5.92 Predicted: -5.88 2,4,5-T 2-Ethylhexyl	Similarity: 0.78 Measured: -2.96 Predicted: -3.56 2,4-D-ethyl ester	Similarity: 0.74 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.74 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.73 Measured: -7.00 Predicted: -6.98 Bifenox