OPERA Model Calculation Details: Vapor Pressure

Structural image of 1-[(4-chlorophenyl)sulfonyl]piperazine
Chemical Identifiers
Preferred name: 1-[(4-chlorophenyl)sulfonyl]piperazine
DTXSID: DTXSID00355461
DTXCID: DTXCID70306521
CASRN: 16017-53-1
Molecular weight: 260.74
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
2.82E-07 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
0.575
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.511 ≤ 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:  1.10E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E-07  mmHg

Structural image of Dimethirimol
Dimethirimol

 Neighbor: 2
Measured:  1.29E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.68E-07  mmHg

Structural image of Tebuconazole
Tebuconazole

 Neighbor: 3
Measured:  1.35E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.25E-07  mmHg

Structural image of Hexaconazole
Hexaconazole

 Neighbor: 4
Measured:  4.47E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.20E-06  mmHg

Structural image of Chloridazon
Chloridazon

 Neighbor: 5
Measured:  1.51E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.13E-07  mmHg

Structural image of Fenfuram
Fenfuram