OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethanol, tantalum(5+) salt
Chemical Identifiers
Preferred name: Ethanol, tantalum(5+) salt
DTXSID: DTXSID7064104
DTXCID: DTXCID0042872
CASRN: 6074-84-6
Molecular weight: 406.253
Model Results
Model name: OPERA_VP
Model source: OPERA2.8
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 OPERA2.8
 N/A
Predicted value: Predicted value from the model
58.9 mmHg
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.909
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.998 > 0.6)
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.91 1.08 0.91 1.08 0.92 1.0

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  58.9 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 26.3  mmHg

Structural image of Ethanol
Ethanol

 Neighbor: 2
Measured:  21.4 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 55.0  mmHg

Structural image of 2-Fluoroethanol
2-Fluoroethanol

 Neighbor: 3
Measured:  20.9 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 22.4  mmHg

Structural image of 1-Propanol
1-Propanol

 Neighbor: 4
Measured:  45.7 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 16.2  mmHg

Structural image of Isopropanol
Isopropanol

 Neighbor: 5
Measured:  6.76 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 11.7  mmHg

Structural image of 1-Butanol
1-Butanol