TEST Model Calculation Details: Vapor Pressure

Structural image of Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
Chemical Identifiers
Preferred name: Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
DTXSID: DTXSID20820464
DTXCID: DTXCID80771206
CASRN: 61138-70-3
Molecular weight: 243.32
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
Experimental value: Experimental value from TEST5.1.3
 N/A
Predicted value: Predicted value from the model
5.91E-05 mmHg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(mmHg)
Hierarchical clustering -3.64
Group contribution -6.16
Nearest neighbor -2.89
Consensus -4.23
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
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 0.97
*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: -4.23
Structural image of Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-y...
Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-y... 		Similarity: 0.66
Measured: -6.82
Predicted: -6.97
Structural image of Carboxin
Carboxin 		Similarity: 0.61
Measured: -4.63
Predicted: -4.17
Structural image of Methoprene
Methoprene 		Similarity: 0.61
Measured: -4.75
Predicted: -7.51
Structural image of Octylbicycloheptenedicarboximide
Octylbicycloheptenedicarboximide 		Similarity: 0.51
Measured: -7.53
Predicted: -7.54
Structural image of Furathiocarb
Furathiocarb 		Similarity: 0.51
Measured: -5.00
Predicted: -6.47
Structural image of Benalaxyl
Benalaxyl
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 0.49
*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: -4.23
Structural image of Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-y...
Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-y... 		Similarity: 0.79
Measured: -1.85
Predicted: -3.65
Structural image of Isoprothiolane
Isoprothiolane 		Similarity: 0.64
Measured: -3.21
Predicted: -2.74
Structural image of Dibutyl maleate
Dibutyl maleate 		Similarity: 0.63
Measured: -3.61
Predicted: -4.12
Structural image of Hydroprene
Hydroprene 		Similarity: 0.60
Measured: -3.52
Predicted: -3.71
Structural image of 2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4...
2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4... 		Similarity: 0.57
Measured: -7.46
Predicted: -6.85
Structural image of Alanycarb
Alanycarb
Similarity: 0.56
Measured: -6.76
Predicted: -6.94
Structural image of Napropamide
Napropamide 		Similarity: 0.55
Measured: -6.40
Predicted: -6.89
Structural image of Pyrethrin II
Pyrethrin II 		Similarity: 0.55
Measured: -5.15
Predicted: -5.24
Structural image of Ethiofencarb
Ethiofencarb 		Similarity: 0.54
Measured: -1.10
Predicted: -1.01
Structural image of Arecoline
Arecoline 		Similarity: 0.54
Measured: -8.82
Predicted: -8.37
Structural image of Lenacil
Lenacil