OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethyl 2-methyl-3-[(prop-2-en-1-yl)oxy]benzoate
Chemical Identifiers
Preferred name: Ethyl 2-methyl-3-[(prop-2-en-1-yl)oxy]benzoate
DTXSID: DTXSID00828201
DTXCID: DTXCID90778943
CASRN: 897050-20-3
Molecular weight: 220.268
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
2.09E-04 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
0.599
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
= 0.656 > 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:  2.34E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.71E-05  mmHg

Structural image of 2,4-D isopropyl ester
2,4-D isopropyl ester

 Neighbor: 2
Measured:  3.16E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.75E-04  mmHg

Structural image of (2-Methoxy-4-prop-2-enylphenyl) acetate
(2-Methoxy-4-prop-2-enylphenyl) acetate

 Neighbor: 3
Measured:  1.45E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-04  mmHg

Structural image of MCPB ethyl
MCPB ethyl

 Neighbor: 4
Measured:  2.29E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-04  mmHg

Structural image of 2,4-D-Methyl
2,4-D-Methyl

 Neighbor: 5
Measured:  1.51E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-04  mmHg

Structural image of Diphenylcarbonate
Diphenylcarbonate