OPERA Model Calculation Details: Vapor Pressure

Structural image of 4-(1-Methylazepan-1-ium-1-yl)-2,2-diphenylbutanimidate--hydrogen iodide (1/1)
Chemical Identifiers
Preferred name: 4-(1-Methylazepan-1-ium-1-yl)-2,2-diphenylbutanimidate--hydrogen iodide (1/1)
DTXSID: DTXSID20934772
DTXCID: DTXCID101363414
CASRN: 15351-05-0
Molecular weight: 478.418
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
1.15E-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
0.481
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
= 0.421 ≤ 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:  3.98E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.62E-08  mmHg

Structural image of Ipconazole
Ipconazole

 Neighbor: 2
Measured:  2.24E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.71E-10  mmHg

Structural image of Tebufenozide
Tebufenozide

 Neighbor: 3
Measured:  9.33E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.34E-07  mmHg

Structural image of Metconazole
Metconazole

 Neighbor: 4
Measured:  2.57E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.75E-08  mmHg

Structural image of Hexythiazox
Hexythiazox

 Neighbor: 5
Measured:  5.37E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-06  mmHg

Structural image of Flutriafol
Flutriafol