OPERA Model Calculation Details: Vapor Pressure

Structural image of 1,6-Dinitropyrene
Chemical Identifiers
Preferred name: 1,6-Dinitropyrene
DTXSID: DTXSID90872819
DTXCID: DTXCID10820392
CASRN: 42397-64-8
Molecular weight: 292.25
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
9.77E-10 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
0.359
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and poor 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
= 0.29 < 0.4)
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:  4.79E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-08  mmHg

Structural image of Fluquinconazole
Fluquinconazole

 Neighbor: 2
Measured:  3.98E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.74E-07  mmHg

Structural image of 1-Nitroanthraquinone
1-Nitroanthraquinone

 Neighbor: 3
Measured:  7.08E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.51E-09  mmHg

Structural image of 1,2-Dinitro-9,10-anthracenedione
1,2-Dinitro-9,10-anthracenedione

 Neighbor: 4
Measured:  2.40E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.32E-08  mmHg

Structural image of Flumioxazin
Flumioxazin

 Neighbor: 5
Measured:  6.31E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.91E-09  mmHg

Structural image of Imibenconazole
Imibenconazole