OPERA Model Calculation Details: Vapor Pressure

Structural image of Luminol
Chemical Identifiers
Preferred name: Luminol
DTXSID: DTXSID5024504
DTXCID: DTXCID004504
CASRN: 521-31-3
Molecular weight: 177.163
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
1.95E-09 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
0.349
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.276 ≤ 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:  3.39E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.82E-10  mmHg

Structural image of Cyromazine
Cyromazine

 Neighbor: 2
Measured:  4.47E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-10  mmHg

Structural image of Adenine
Adenine

 Neighbor: 3
Measured:  2.82E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80E-10  mmHg

Structural image of Fluroxypyr
Fluroxypyr

 Neighbor: 4
Measured:  7.24E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-09  mmHg

Structural image of Picloram
Picloram

 Neighbor: 5
Measured:  4.79E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.57E-05  mmHg

Structural image of Pyrogallol
Pyrogallol