OPERA Model Calculation Details: Vapor Pressure

Structural image of 1,3-Dithiolane
Chemical Identifiers
Preferred name: 1,3-Dithiolane
DTXSID: DTXSID90197473
DTXCID: DTXCID00119964
CASRN: 4829-04-3
Molecular weight: 106.2
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
5.75 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
0.682
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 0.65 > 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:  0.794 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.92  mmHg

Structural image of 1,4-Dithiane
1,4-Dithiane

 Neighbor: 2
Measured:  28.8 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.39  mmHg

Structural image of Methyl disulfide
Methyl disulfide

 Neighbor: 3
Measured:  4.27 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80  mmHg

Structural image of Diethyl disulphide
Diethyl disulphide

 Neighbor: 4
Measured:  23.4 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55  mmHg

Structural image of Thiophene, 2-bromo-
Thiophene, 2-bromo-

 Neighbor: 5
Measured:  16.6 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 12.0  mmHg

Structural image of 3-Bromothiophene
3-Bromothiophene