OPERA Model Calculation Details: Vapor Pressure

Structural image of Sodium perfluorotridecanesulfonate
Chemical Identifiers
Preferred name: Sodium perfluorotridecanesulfonate
DTXSID: DTXSID10904580
DTXCID: DTXCID601333709
CASRN: 174675-49-1
Molecular weight: 772.15
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
2.29E-05 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
0.477
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and poor 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
= 0.305 < 0.4)
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:  1.00E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-04  mmHg

Structural image of N-Methyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide
N-Methyl-N-(2-hydroxyethyl)perfluorooctanesulfonamide

Neighbor: 2
Measured:  8.91E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.66E-05  mmHg

Structural image of N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide
N-Ethyl-N-(2-hydroxyethyl)perfluorooctane sulfonamide

Neighbor: 3
Measured:  4.68E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.98E-03  mmHg

Structural image of Perfluorododecanoic acid
Perfluorododecanoic acid

Neighbor: 4
Measured:  5.01E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.91E-04  mmHg

Structural image of N-Ethylperfluorooctane sulfonamide
N-Ethylperfluorooctane sulfonamide

Neighbor: 5
Measured:  2.45E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.51E-06  mmHg

Structural image of Potassium perfluorooctanesulfonate
Potassium perfluorooctanesulfonate