OPERA Model Calculation Details: Vapor Pressure

Structural image of Benzenesulfonic acid, 3-[2-[4-[2-(4-ethoxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-, sodium salt (1:1)
Chemical Identifiers
Preferred name: Benzenesulfonic acid, 3-[2-[4-[2-(4-ethoxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-, sodium salt (1:1)
DTXSID: DTXSID00887974
DTXCID: DTXCID701027256
CASRN: 71701-28-5
Molecular weight: 446.46
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
1.38E-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
0.278
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
= 0.261 ≤ 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:  1.51E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.90E-11  mmHg

Structural image of Flupoxam
Flupoxam

 Neighbor: 2
Measured:  3.98E-13 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.34E-10  mmHg

Structural image of Anthracene-9,10-dione, 1-amino-5,8-dichloro-4-nitro-
Anthracene-9,10-dione, 1-amino-5,8-dichloro-4-nitro-

 Neighbor: 3
Measured:  2.40E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.32E-08  mmHg

Structural image of Flumioxazin
Flumioxazin

 Neighbor: 4
Measured:  4.79E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.51E-08  mmHg

Structural image of Famoxadone
Famoxadone

 Neighbor: 5
Measured:  1.35E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-09  mmHg

Structural image of Fenoxaprop-P
Fenoxaprop-P