OPERA Model Calculation Details: Vapor Pressure

Structural image of N-(2-tert-Butylcyclohexyl)-2-chloroacetamide
Chemical Identifiers
Preferred name: N-(2-tert-Butylcyclohexyl)-2-chloroacetamide
DTXSID: DTXSID20589322
DTXCID: DTXCID90540086
CASRN: 25329-22-0
Molecular weight: 231.76
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
2.40E-05 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
0.434
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.443 ≤ 0.6)
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:  5.50E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-03  mmHg

Structural image of Phenylpiperazine
Phenylpiperazine

 Neighbor: 2
Measured:  2.45E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-07  mmHg

Structural image of Isoproturon
Isoproturon

 Neighbor: 3
Measured:  0.0339 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0200  mmHg

Structural image of Dicyclohexylamine
Dicyclohexylamine

 Neighbor: 4
Measured:  3.72E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-06  mmHg

Structural image of Fenuron
Fenuron

 Neighbor: 5
Measured:  3.63E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.82E-07  mmHg

Structural image of Chlorotoluron
Chlorotoluron