OPERA Model Calculation Details: Vapor Pressure

Structural image of Asimadoline hydrochloride
Chemical Identifiers
Preferred name: Asimadoline hydrochloride
DTXSID: DTXSID00171820
DTXCID: DTXCID5094311
CASRN: 185951-07-9
Molecular weight: 451.01
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
1.10E-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
0.431
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
= 0.307 < 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:  7.59E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.37E-10  mmHg

Structural image of Chlorophacinone
Chlorophacinone

 Neighbor: 2
Measured:  1.02E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-09  mmHg

Structural image of Diphacinone
Diphacinone

 Neighbor: 3
Measured:  4.68E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-10  mmHg

Structural image of Inabenfide
Inabenfide

 Neighbor: 4
Measured:  6.31E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-09  mmHg

Structural image of Coumatetralyl
Coumatetralyl

 Neighbor: 5
Measured:  1.51E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-09  mmHg

Structural image of (R,R)-Fenvalerate
(R,R)-Fenvalerate

Structural image of Es-fenvalerate
Es-fenvalerate