OPERA Model Calculation Details: Vapor Pressure

Structural image of (2R)-Pent-4-en-2-yl sulfamate
Chemical Identifiers
Preferred name: (2R)-Pent-4-en-2-yl sulfamate
DTXSID: DTXSID40800642
DTXCID: DTXCID20751385
CASRN: 648918-71-2
Molecular weight: 165.21
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-03 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
0.447
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
= 0.44 ≤ 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:  0.0550 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.282  mmHg

Structural image of Propyl carbamate
Propyl carbamate

 Neighbor: 2
Measured:  0.708 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0813  mmHg

Structural image of Emylcamate
Emylcamate

 Neighbor: 3
Measured:  0.263 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.447  mmHg

Structural image of Urethane
Urethane

 Neighbor: 4
Measured:  3.55E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-04  mmHg

Structural image of Methamidophos
Methamidophos

 Neighbor: 5
Measured:  5.37E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.03E-04  mmHg

Structural image of (E)-Methomyl
(E)-Methomyl