OPERA Model Calculation Details: Vapor Pressure

Structural image of 1-(6-Ethoxy-4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
Chemical Identifiers
Preferred name: 1-(6-Ethoxy-4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
DTXSID: DTXSID90812250
DTXCID: DTXCID80762992
CASRN: 62062-05-9
Molecular weight: 322.36
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
9.55E-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
0.483
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
= 0.452 ≤ 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:  2.19E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.00E-07  mmHg

Structural image of Pyriproxyfen
Pyriproxyfen

 Neighbor: 2
Measured:  1.74E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-06  mmHg

Structural image of Kresoxim-methyl
Kresoxim-methyl

 Neighbor: 3
Measured:  3.47E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.07E-06  mmHg

Structural image of (+-)-Diclofop-methyl
(+-)-Diclofop-methyl

 Neighbor: 4
Measured:  2.51E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-08  mmHg

Structural image of Difenoconazole
Difenoconazole

 Neighbor: 5
Measured:  2.19E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.77E-08  mmHg

Structural image of Permethrin
Permethrin