OPERA Model Calculation Details: Vapor Pressure

Structural image of Propanoic acid, 3-mercapto-, potassium salt (1:1)
Chemical Identifiers
Preferred name: Propanoic acid, 3-mercapto-, potassium salt (1:1)
DTXSID: DTXSID80886723
DTXCID: DTXCID001026045
CASRN: 65086-45-5
Molecular weight: 144.23
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
0.0501 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
0.976
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:  0.0501 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0501  mmHg

Structural image of 3-Mercaptopropanoic acid
3-Mercaptopropanoic acid

Neighbor: 2
Measured:  0.0871 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0437  mmHg

Structural image of Thioglycolic acid
Thioglycolic acid

Neighbor: 3
Measured:  1.74 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0832  mmHg

Structural image of 2-Mercaptoethanol
2-Mercaptoethanol

Neighbor: 4
Measured:  4.27E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0347  mmHg

Structural image of Methanesulfonic acid
Methanesulfonic acid

Neighbor: 5
Measured:  1.12E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0347  mmHg

Structural image of 4-Oxopentanoic acid
4-Oxopentanoic acid