OPERA Model Calculation Details: Vapor Pressure

Structural image of Piperazine, 1-cyclohexyl-4-(1,2-diphenylethyl)-, dihydrochloride, (R)-
Chemical Identifiers
Preferred name: Piperazine, 1-cyclohexyl-4-(1,2-diphenylethyl)-, dihydrochloride, (R)-
DTXSID: DTXSID90206014
DTXCID: DTXCID90128505
CASRN: 57426-38-7
Molecular weight: 421.45
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
1.20E-07 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
0.647
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
= 0.388 ≤ 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:  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: 2
Measured:  1.82E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80E-08  mmHg

Structural image of Bifenthrin
Bifenthrin

 Neighbor: 3
Measured:  1.15E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.35E-06  mmHg

Structural image of Benzo[b]naphtho[2,1-d]thiophene
Benzo[b]naphtho[2,1-d]thiophene

 Neighbor: 4
Measured:  2.45E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-07  mmHg

Structural image of 11H-Benzo[a]fluorene
11H-Benzo[a]fluorene

 Neighbor: 5
Measured:  5.50E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.45E-07  mmHg

Structural image of 11H-Benzo[b]fluorene
11H-Benzo[b]fluorene