OPERA Model Calculation Details: Vapor Pressure

Structural image of [6-(Cyclohexylamino)pyridin-2-yl]boronic acid
Chemical Identifiers
Preferred name: [6-(Cyclohexylamino)pyridin-2-yl]boronic acid
DTXSID: DTXSID20671276
DTXCID: DTXCID60622025
CASRN: 1310384-86-1
Molecular weight: 220.08
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
4.79E-08 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
0.378
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
= 0.32 ≤ 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:  6.61E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.57E-08  mmHg

Structural image of Cloxyfonac
Cloxyfonac

 Neighbor: 2
Measured:  2.00E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E-07  mmHg

Structural image of Ethirimol
Ethirimol

 Neighbor: 3
Measured:  7.59E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.72E-08  mmHg

Structural image of 1,3-Diphenylurea
1,3-Diphenylurea

 Neighbor: 4
Measured:  3.47E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.51E-08  mmHg

Structural image of Forchlorfenuron
Forchlorfenuron

 Neighbor: 5
Measured:  4.47E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-10  mmHg

Structural image of Adenine
Adenine