OPERA Model Calculation Details: Vapor Pressure

Structural image of (3-Ethyl-1,2,4-oxadiazol-5-yl)methanol
Chemical Identifiers
Preferred name: (3-Ethyl-1,2,4-oxadiazol-5-yl)methanol
DTXSID: DTXSID80650860
DTXCID: DTXCID80601610
CASRN: 959237-62-8
Molecular weight: 128.131
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
3.16E-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
0.528
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
= 0.476 ≤ 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:  1.12E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0347  mmHg

Structural image of 4-Oxopentanoic acid
4-Oxopentanoic acid

Neighbor: 2
Measured:  7.08E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.66E-03  mmHg

Structural image of 3-Methyluracil
3-Methyluracil

Neighbor: 3
Measured:  0.0100 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0257  mmHg

Structural image of Diacetamide
Diacetamide

Neighbor: 4
Measured:  7.59E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.82E-03  mmHg

Structural image of Succinimide
Succinimide

Neighbor: 5
Measured:  1.29 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.110  mmHg

Structural image of Pyruvic acid
Pyruvic acid