OPERA Model Calculation Details: Vapor Pressure

Structural image of Patellamide A
Chemical Identifiers
Preferred name: Patellamide A
DTXSID: DTXSID101001791
DTXCID: DTXCID401428732
CASRN: 81120-73-2
Molecular weight: 742.96
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
6.92E-08 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
0.14
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
= 0.11 < 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:  0.0372 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-09  mmHg

Structural image of Kodak IR 144
Kodak IR 144

 Neighbor: 2
Measured:  1.66E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-10  mmHg

Structural image of Cyclosulfamuron
Cyclosulfamuron

 Neighbor: 3
Measured:  3.02E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.63E-10  mmHg

Structural image of Azimsulfuron
Azimsulfuron

 Neighbor: 4
Measured:  1.12E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.32E-11  mmHg

Structural image of Rimsulfuron
Rimsulfuron

 Neighbor: 5
Measured:  3.39E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.82E-10  mmHg

Structural image of Imazosulfuron
Imazosulfuron