OPERA Model Calculation Details: Vapor Pressure

Structural image of Methyl 4-(6-formylpyridin-2-yl)benzoate
Chemical Identifiers
Preferred name: Methyl 4-(6-formylpyridin-2-yl)benzoate
DTXSID: DTXSID40584677
DTXCID: DTXCID40535442
CASRN: 834884-81-0
Molecular weight: 241.246
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
1.58E-06 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
0.552
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
= 0.469 ≤ 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:  7.59E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.79E-07  mmHg

Structural image of Flamprop-M-methyl
Flamprop-M-methyl

 Neighbor: 2
Measured:  5.25E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-07  mmHg

Structural image of Furalaxyl
Furalaxyl

 Neighbor: 3
Measured:  1.29E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.45E-06  mmHg

Structural image of Pyrifenox
Pyrifenox

 Neighbor: 4
Measured:  3.02E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-06  mmHg

Structural image of Bromuconazole
Bromuconazole

 Neighbor: 5
Measured:  5.01E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.57E-07  mmHg

Structural image of 4,4'-Diphenylmethane diisocyanate
4,4'-Diphenylmethane diisocyanate