OPERA Model Calculation Details: Vapor Pressure

Structural image of 3-Hydroxy-4-methylpentanoic acid
Chemical Identifiers
Preferred name: 3-Hydroxy-4-methylpentanoic acid
DTXSID: DTXSID40505483
DTXCID: DTXCID30456293
CASRN: 5980-21-2
Molecular weight: 132.159
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
7.24E-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
0.5
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 0.637 > 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:  3.16E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.26E-03  mmHg

Structural image of 2-Hydroxyhexanoic acid
2-Hydroxyhexanoic acid

 Neighbor: 2
Measured:  2.24E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.37E-04  mmHg

Structural image of 2-Pyrrolecarboxylic acid
2-Pyrrolecarboxylic acid

 Neighbor: 3
Measured:  8.71E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.63E-03  mmHg

Structural image of 2-Hydroxyisobutyric acid
2-Hydroxyisobutyric acid

 Neighbor: 4
Measured:  2.00E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.10E-03  mmHg

Structural image of N-Methyldiethanolamine
N-Methyldiethanolamine

 Neighbor: 5
Measured:  0.0501 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0389  mmHg

Structural image of 1,2-Butanediol
1,2-Butanediol