OPERA Model Calculation Details: Vapor Pressure

Structural image of [3-(Methoxymethyl)-2-methylpyridin-4-yl]methanol
Chemical Identifiers
Preferred name: [3-(Methoxymethyl)-2-methylpyridin-4-yl]methanol
DTXSID: DTXSID00795449
DTXCID: DTXCID40746192
CASRN: 63488-60-8
Molecular weight: 167.208
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
1.10E-03 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
0.539
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
= 0.679 > 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:  0.0851 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-04  mmHg

Structural image of Ethyl salicylate
Ethyl salicylate

 Neighbor: 2
Measured:  1.07E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.47E-04  mmHg

Structural image of Metolcarb
Metolcarb

 Neighbor: 3
Measured:  1.95E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E-07  mmHg

Structural image of (R)-2-(4-Chloro-2-methylphenoxy)propionate
(R)-2-(4-Chloro-2-methylphenoxy)propionate

 Neighbor: 4
Measured:  1.58E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-03  mmHg

Structural image of 2-Methoxybenzoic acid
2-Methoxybenzoic acid

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

Structural image of Methyl salicylate
Methyl salicylate