OPERA Model Calculation Details: Vapor Pressure

Structural image of 3-Cycloheptyl-4-hydroxynaphthalene-1,2-dione
Chemical Identifiers
Preferred name: 3-Cycloheptyl-4-hydroxynaphthalene-1,2-dione
DTXSID: DTXSID20658325
DTXCID: DTXCID20609074
CASRN: 73356-04-4
Molecular weight: 270.328
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
1.48E-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
0.454
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
= 0.423 ≤ 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:  1.15E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-06  mmHg

Structural image of Anthraquinone
Anthraquinone

 Neighbor: 2
Measured:  9.77E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.94E-08  mmHg

Structural image of 1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4-pyridone
1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4-pyridone

 Neighbor: 3
Measured:  6.92E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.95E-07  mmHg

Structural image of 9,10-Anthracenedione, 2-methoxy-
9,10-Anthracenedione, 2-methoxy-

 Neighbor: 4
Measured:  2.75E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.63E-09  mmHg

Structural image of 9,10-Anthracenedione, 1-methoxy-
9,10-Anthracenedione, 1-methoxy-

 Neighbor: 5
Measured:  2.75E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.03E-07  mmHg

Structural image of Tralkoxydim
Tralkoxydim