OPERA Model Calculation Details: Vapor Pressure

Structural image of Nilotinib hydrochloride monohydrate
Chemical Identifiers
Preferred name: Nilotinib hydrochloride monohydrate
DTXSID: DTXSID00238967
DTXCID: DTXCID50161458
CASRN: 923288-90-8
Molecular weight: 584.0
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
5.89E-10 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
0.265
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
= 0.149 < 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:  4.07E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.13E-09  mmHg

Structural image of (E)-Flucycloxuron
(E)-Flucycloxuron

Structural image of (Z)-Flucycloxuron
(Z)-Flucycloxuron

 Neighbor: 2
Measured:  8.91E-13 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.94E-09  mmHg

Structural image of Fluazuron
Fluazuron

 Neighbor: 3
Measured:  1.51E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.90E-11  mmHg

Structural image of Flupoxam
Flupoxam

 Neighbor: 4
Measured:  7.94E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-10  mmHg

Structural image of Vat Blue 4B
Vat Blue 4B

 Neighbor: 5
Measured:  4.68E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-10  mmHg

Structural image of Inabenfide
Inabenfide