OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoate
Chemical Identifiers
Preferred name: Ethyl 3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanoate
DTXSID: DTXSID30310301
DTXCID: DTXCID50261427
CASRN: 27961-57-5
Molecular weight: 238.283
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
2.00E-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
0.467
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
= 0.493 ≤ 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:  9.77E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80E-06  mmHg

Structural image of Propoxur
Propoxur

 Neighbor: 2
Measured:  4.90E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-06  mmHg

Structural image of Carbofuran
Carbofuran

 Neighbor: 3
Measured:  1.38E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.23E-04  mmHg

Structural image of Benzoic acid, 3,5-dimethoxy-
Benzoic acid, 3,5-dimethoxy-

 Neighbor: 4
Measured:  3.55E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-07  mmHg

Structural image of 2,4-Dimethoxybenzoic acid
2,4-Dimethoxybenzoic acid

 Neighbor: 5
Measured:  2.45E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.07E-06  mmHg

Structural image of 3,4-Dimethoxybenzoic acid
3,4-Dimethoxybenzoic acid