OPERA Model Calculation Details: Vapor Pressure

Structural image of 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
Chemical Identifiers
Preferred name: 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
DTXSID: DTXSID10302820
DTXCID: DTXCID60253954
CASRN: 22220-44-6
Molecular weight: 280.364
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
6.61E-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
0.38
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
= 0.387 ≤ 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:  1.62E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.19E-06  mmHg

Structural image of Trinexapac-ethyl
Trinexapac-ethyl

 Neighbor: 2
Measured:  1.51E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.47E-06  mmHg

Structural image of Tolylfluanid
Tolylfluanid

 Neighbor: 3
Measured:  1.58E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.29E-07  mmHg

Structural image of Sethoxydim
Sethoxydim

 Neighbor: 4
Measured:  1.51E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.47E-07  mmHg

Structural image of Triadimefon
Triadimefon

 Neighbor: 5
Measured:  8.13E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.79E-08  mmHg

Structural image of (E)-Nitenpyram
(E)-Nitenpyram