OPERA Model Calculation Details: Vapor Pressure

Structural image of (3beta,7alpha)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl (~2~H_3_)acetate
Chemical Identifiers
Preferred name: (3beta,7alpha)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl (~2~H_3_)acetate
DTXSID: DTXSID40583584
DTXCID: DTXCID90534349
CASRN: 876926-22-6
Molecular weight: 341.374
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
5.37E-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
0.435
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
= 0.294 ≤ 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:  4.17E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-07  mmHg

Structural image of Isoxaben
Isoxaben

 Neighbor: 2
Measured:  1.00E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-07  mmHg

Structural image of Fluroxypyr-meptyl
Fluroxypyr-meptyl

 Neighbor: 3
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

 Neighbor: 4
Measured:  3.02E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.72E-05  mmHg

Structural image of Isofenphos
Isofenphos

 Neighbor: 5
Measured:  3.02E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.13E-11  mmHg

Structural image of Desmedipham
Desmedipham