OPERA Model Calculation Details: Vapor Pressure

Structural image of 1-[(Cyanomethyl)(4-methylphenyl)amino]cyclopentane-1-carboxamide
Chemical Identifiers
Preferred name: 1-[(Cyanomethyl)(4-methylphenyl)amino]cyclopentane-1-carboxamide
DTXSID: DTXSID40547328
DTXCID: DTXCID70498112
CASRN: 110817-71-5
Molecular weight: 257.337
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
1.48E-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
0.435
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
= 0.367 ≤ 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:  3.47E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.51E-08  mmHg

Structural image of Forchlorfenuron
Forchlorfenuron

 Neighbor: 2
Measured:  1.78E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.69E-09  mmHg

Structural image of N-Benzyl-1H-purin-6-amine
N-Benzyl-1H-purin-6-amine

 Neighbor: 3
Measured:  3.02E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.82E-07  mmHg

Structural image of 2- Chloro-4-cyclopropylamino-6-isopropylamino-s-triazine
2- Chloro-4-cyclopropylamino-6-isopropylamino-s-triazine

 Neighbor: 4
Measured:  1.12E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.78E-07  mmHg

Structural image of Methabenzthiazuron
Methabenzthiazuron

 Neighbor: 5
Measured:  5.01E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-10  mmHg

Structural image of C.I. Disperse Yellow 3
C.I. Disperse Yellow 3