TEST Model Calculation Details: Vapor Pressure

Structural image of AGN-PC-0LOPSE
Chemical Identifiers
Preferred name: AGN-PC-0LOPSE
DTXSID: DTXSID60411113
DTXCID: DTXCID40361965
CASRN: 5642-71-7
Molecular weight: 443.52
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
8.77E-10 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 -9.70
Group contribution N/A
Nearest neighbor -8.41
Consensus -9.06
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 0.83
*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: -9.06
Structural image of AGN-PC-0LOPSE
AGN-PC-0LOPSE 		Similarity: 0.71
Measured: -9.41
Predicted: -9.97
Structural image of Tribenuron-methyl
Tribenuron-methyl 		Similarity: 0.63
Measured: -7.23
Predicted: -9.11
Structural image of Quizalofop-tefuryl
Quizalofop-tefuryl 		Similarity: 0.62
Measured: -5.00
Predicted: -6.47
Structural image of Benalaxyl
Benalaxyl 		Similarity: 0.62
Measured: -8.13
Predicted: -8.48
Structural image of Dimethomorph
Dimethomorph 		Similarity: 0.61
Measured: -9.13
Predicted: -8.01
Structural image of Chlorophacinone
Chlorophacinone
Similarity: 0.60
Measured: -9.99
Predicted: -7.38
Structural image of Diphacinone
Diphacinone 		Similarity: 0.60
Measured: -8.82
Predicted: -8.89
Structural image of Es-fenvalerate
Es-fenvalerate 		Similarity: 0.59
Measured: -12.0
Predicted: -12.1
Structural image of Flocoumafen
Flocoumafen 		Similarity: 0.58
Measured: -6.75
Predicted: -6.92
Structural image of Bifenthrin
Bifenthrin 		Similarity: 0.58
Measured: -7.53
Predicted: -7.54
Structural image of Furathiocarb
Furathiocarb
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 0.70
*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: -9.06
Structural image of AGN-PC-0LOPSE
AGN-PC-0LOPSE 		Similarity: 0.77
Measured: -7.65
Predicted: -7.17
Structural image of Tebufenozide
Tebufenozide 		Similarity: 0.77
Measured: -6.20
Predicted: -5.85
Structural image of Flamprop M-isopropyl
Flamprop M-isopropyl 		Similarity: 0.73
Measured: -11.4
Predicted: -10.7
Structural image of Chlorimuron-ethyl
Chlorimuron-ethyl 		Similarity: 0.73
Measured: -7.31
Predicted: -6.36
Structural image of Flutolanil
Flutolanil 		Similarity: 0.72
Measured: -7.50
Predicted: -7.35
Structural image of Diflufenican
Diflufenican
Similarity: 0.71
Measured: -7.21
Predicted: -6.80
Structural image of Dialifor
Dialifor 		Similarity: 0.69
Measured: -9.05
Predicted: -8.35
Structural image of Diflubenzuron
Diflubenzuron 		Similarity: 0.68
Measured: -6.35
Predicted: -8.43
Structural image of Hexaflumuron
Hexaflumuron 		Similarity: 0.68
Measured: -5.95
Predicted: -6.97
Structural image of Prochloraz
Prochloraz 		Similarity: 0.67
Measured: -6.31
Predicted: -6.18
Structural image of Phosmet
Phosmet