OPERA Model Calculation Details: Vapor Pressure

Structural image of 3-Cyclohexylideneoxolan-2-one
Chemical Identifiers
Preferred name: 3-Cyclohexylideneoxolan-2-one
DTXSID: DTXSID90496574
DTXCID: DTXCID90447384
CASRN: 21681-63-0
Molecular weight: 166.22
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
4.57E-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
0.639
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
= 0.559 ≤ 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:  2.00E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.63E-03  mmHg

Structural image of Phthalide
Phthalide

Neighbor: 2
Measured:  6.46E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0389  mmHg

Structural image of 4'-Methoxyacetophenone
4'-Methoxyacetophenone

Neighbor: 3
Measured:  4.07E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.00E-04  mmHg

Structural image of Ethyl benzoylacetate
Ethyl benzoylacetate

Neighbor: 4
Measured:  3.24E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0324  mmHg

Structural image of Ethyl cinnamate
Ethyl cinnamate

Neighbor: 5
Measured:  0.141 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0186  mmHg

Structural image of Isopentyl benzoate
Isopentyl benzoate