OPERA Model Calculation Details: Vapor Pressure

Structural image of 4-(2-Methoxyphenyl)-4-oxobutanoic acid
Chemical Identifiers
Preferred name: 4-(2-Methoxyphenyl)-4-oxobutanoic acid
DTXSID: DTXSID80601711
DTXCID: DTXCID50552468
CASRN: 103987-16-2
Molecular weight: 208.213
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
1.74E-06 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
0.424
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
= 0.508 ≤ 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:  2.51E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-06  mmHg

Structural image of Aspirin
Aspirin

 Neighbor: 2
Measured:  4.37E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-06  mmHg

Structural image of Thitrol
Thitrol

 Neighbor: 3
Measured:  1.05E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.68E-06  mmHg

Structural image of 3-Ethoxy-4-hydroxybenzaldehyde
3-Ethoxy-4-hydroxybenzaldehyde

 Neighbor: 4
Measured:  8.32E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.05E-09  mmHg

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

 Neighbor: 5
Measured:  1.00E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.13E-05  mmHg

Structural image of (2,4-Dichlorophenoxy)acetic acid dimethylamine
(2,4-Dichlorophenoxy)acetic acid dimethylamine