OPERA Model Calculation Details: Vapor Pressure

Structural image of 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl acetate
Chemical Identifiers
Preferred name: 6-Chloro-4-hydroxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl acetate
DTXSID: DTXSID80765084
DTXCID: DTXCID80715827
CASRN: 113461-65-7
Molecular weight: 266.63
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
3.09E-08 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
0.434
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but poor 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
= 0.393 ≤ 0.4)
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:  1.35E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-08  mmHg

Structural image of Metominostrobin
Metominostrobin

 Neighbor: 2
Measured:  2.95E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.10E-07  mmHg

Structural image of Fludioxonil
Fludioxonil

 Neighbor: 3
Measured:  9.77E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.69E-08  mmHg

Structural image of Trimellitic anhydride
Trimellitic anhydride

 Neighbor: 4
Measured:  3.09E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.57E-07  mmHg

Structural image of Triadimenol
Triadimenol

 Neighbor: 5
Measured:  2.14E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-08  mmHg

Structural image of 2-[4-(2-Phenyldiazenyl)phenoxy]ethanol
2-[4-(2-Phenyldiazenyl)phenoxy]ethanol