OPERA Model Calculation Details: Vapor Pressure

Structural image of 2,4-Difluorobenzyl alcohol
Chemical Identifiers
Preferred name: 2,4-Difluorobenzyl alcohol
DTXSID: DTXSID70205005
DTXCID: DTXCID30127496
CASRN: 56456-47-4
Molecular weight: 144.121
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
0.0537 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
0.766
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
= 0.562 ≤ 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:  0.0372 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0646  mmHg

Structural image of 4-Ethylphenol
4-Ethylphenol

Neighbor: 2
Measured:  0.0501 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0363  mmHg

Structural image of 3-Ethylphenol
3-Ethylphenol

Neighbor: 3
Measured:  0.0457 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0331  mmHg

Structural image of 4-Isopropylphenol
4-Isopropylphenol

Neighbor: 4
Measured:  0.0372 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0245  mmHg

Structural image of 4-Propylphenol
4-Propylphenol

Neighbor: 5
Measured:  0.151 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0537  mmHg

Structural image of 2-Ethylphenol
2-Ethylphenol