OPERA Model Calculation Details: Vapor Pressure

Structural image of 1,4-Dibenzylbenzene
Chemical Identifiers
Preferred name: 1,4-Dibenzylbenzene
DTXSID: DTXSID00284626
DTXCID: DTXCID80235777
CASRN: 793-23-7
Molecular weight: 258.364
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
5.50E-06 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
0.664
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
= 0.57 ≤ 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:  5.62E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.62E-05  mmHg

Structural image of Benzhydrylbenzene
Benzhydrylbenzene

 Neighbor: 2
Measured:  5.25E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.23E-05  mmHg

Structural image of 2-Ethylanthracene
2-Ethylanthracene

 Neighbor: 3
Measured:  6.46E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.66E-05  mmHg

Structural image of 2-tert-Butylanthracene
2-tert-Butylanthracene

 Neighbor: 4
Measured:  5.37E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.62E-05  mmHg

Structural image of 2-Methylanthracene
2-Methylanthracene

 Neighbor: 5
Measured:  5.01E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-05  mmHg

Structural image of Arsine, triphenyl-
Arsine, triphenyl-