OPERA Model Calculation Details: Vapor Pressure

Structural image of Isometheptene
Chemical Identifiers
Preferred name: Isometheptene
DTXSID: DTXSID9023172
DTXCID: DTXCID403172
CASRN: 503-01-5
Molecular weight: 141.258
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
0.427 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
0.664
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
= 0.616 > 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:  2.88 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.282  mmHg

Structural image of Piperidine, 5-ethyl-2-methyl-, trans-
Piperidine, 5-ethyl-2-methyl-, trans-

 Neighbor: 2
Measured:  0.0355 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0468  mmHg

Structural image of Fenchol
Fenchol

Structural image of (1R)-endo-(+)-Fenchyl alcohol
(1R)-endo-(+)-Fenchyl alcohol

 Neighbor: 3
Measured:  2.57 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01  mmHg

Structural image of N-Butyl-1-butanamine
N-Butyl-1-butanamine

 Neighbor: 4
Measured:  0.158 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0447  mmHg

Structural image of Linalool
Linalool

 Neighbor: 5
Measured:  0.151 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.15  mmHg

Structural image of Dipentylamine
Dipentylamine