OPERA Model Calculation Details: Vapor Pressure

Structural image of Acetic acid, aluminum salt (3:1)
Chemical Identifiers
Preferred name: Acetic acid, aluminum salt (3:1)
DTXSID: DTXSID30890496
DTXCID: DTXCID601030434
CASRN: 139-12-8
Molecular weight: 204.114
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
15.5 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
0.867
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:  15.8 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80  mmHg

Structural image of Acetic acid
Acetic acid

Neighbor: 2
Measured:  3.55 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02  mmHg

Structural image of Propionic acid
Propionic acid

Neighbor: 3
Measured:  3.98 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00  mmHg

Structural image of Acrylic acid
Acrylic acid

Neighbor: 4
Measured:  1.82 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.05  mmHg

Structural image of 2-Methylpropanoic acid
2-Methylpropanoic acid

Neighbor: 5
Measured:  1.66 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.708  mmHg

Structural image of Butanoic acid
Butanoic acid