OPERA Model Calculation Details: Vapor Pressure

Structural image of 4-[5-(Pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
Chemical Identifiers
Preferred name: 4-[5-(Pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
DTXSID: DTXSID90332266
DTXCID: DTXCID90283360
CASRN: 396129-53-6
Molecular weight: 272.311
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
1.07E-09 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
0.364
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.358 ≤ 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:  2.09E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-07  mmHg

Structural image of Naproanilide
Naproanilide

 Neighbor: 2
Measured:  6.92E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.91E-09  mmHg

Structural image of 2-Hydroxyanthraquinone
2-Hydroxyanthraquinone

 Neighbor: 3
Measured:  2.24E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-10  mmHg

Structural image of Fenarimol
Fenarimol

 Neighbor: 4
Measured:  2.09E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E-10  mmHg

Structural image of 1-Hydroxyanthraquinone
1-Hydroxyanthraquinone

 Neighbor: 5
Measured:  2.00E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E-10  mmHg

Structural image of 9,10-Anthracenedione, 1,4-bis(methylamino)-
9,10-Anthracenedione, 1,4-bis(methylamino)-