OPERA Model Calculation Details: Vapor Pressure

Structural image of Umbellulol
Chemical Identifiers
Preferred name: Umbellulol
DTXSID: DTXSID60340136
DTXCID: DTXCID80291217
CASRN: 3310-03-0
Molecular weight: 152.237
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
0.0355 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
0.849
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
= 0.703 > 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:  0.0427 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0324  mmHg

Structural image of alpha-Terpineol
alpha-Terpineol

 Neighbor: 2
Measured:  0.0501 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0398  mmHg

Structural image of endo-Borneol
endo-Borneol

 Neighbor: 3
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: 4
Measured:  0.0174 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0132  mmHg

Structural image of 2,4,6-Trimethylphenol
2,4,6-Trimethylphenol

 Neighbor: 5
Measured:  0.0347 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0224  mmHg

Structural image of 2,3,6-Trimethylphenol
2,3,6-Trimethylphenol