OPERA Model Calculation Details: Vapor Pressure

Structural image of Retinol acetate
Chemical Identifiers
Preferred name: Retinol acetate
DTXSID: DTXSID6021240
DTXCID: DTXCID701240
CASRN: 127-47-9
Molecular weight: 328.496
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
1.02E-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
0.452
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
= 0.499 ≤ 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:  2.95E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.34E-05  mmHg

Structural image of (2R,6S)-Fenpropimorph
(2R,6S)-Fenpropimorph

 Neighbor: 2
Measured:  2.04E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.77E-07  mmHg

Structural image of Pyrethrin I
Pyrethrin I

 Neighbor: 3
Measured:  1.12E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-07  mmHg

Structural image of Resmethrin
Resmethrin

Structural image of Bioresmethrin
Bioresmethrin

 Neighbor: 4
Measured:  5.50E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.31E-06  mmHg

Structural image of 1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran

 Neighbor: 5
Measured:  3.02E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.47E-06  mmHg

Structural image of Transfluthrin
Transfluthrin