OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
Chemical Identifiers
Preferred name: Ethyl (3-butyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
DTXSID: DTXSID20820464
DTXCID: DTXCID80771206
CASRN: 61138-70-3
Molecular weight: 243.32
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
1.20E-06 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
0.475
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
= 0.497 ≤ 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:  2.75E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-06  mmHg

Structural image of Dimethenamid
Dimethenamid

 Neighbor: 2
Measured:  1.26E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-05  mmHg

Structural image of Fenothiocarb
Fenothiocarb

 Neighbor: 3
Measured:  4.90E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-05  mmHg

Structural image of Furilazole
Furilazole

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

Structural image of Tolylfluanid
Tolylfluanid