OPERA Model Calculation Details: Vapor Pressure

Structural image of 2,6-Dimethylaniline
Chemical Identifiers
Preferred name: 2,6-Dimethylaniline
DTXSID: DTXSID8026307
DTXCID: DTXCID006307
CASRN: 87-62-7
Molecular weight: 121.183
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
 0.129 mmHg
Predicted value: Predicted value from the model
0.129 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
0.948
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
= 1.0 > 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:  0.129 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0912  mmHg

Structural image of 2,6-Dimethylaniline
2,6-Dimethylaniline

 Neighbor: 2
Measured:  0.0759 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.120  mmHg

Structural image of 2,3-Xylidine
2,3-Xylidine

 Neighbor: 3
Measured:  8.91E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.129  mmHg

Structural image of 2,4,5-Trimethylaniline
2,4,5-Trimethylaniline

 Neighbor: 4
Measured:  0.170 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0617  mmHg

Structural image of 2-Ethylaniline
2-Ethylaniline

 Neighbor: 5
Measured:  0.263 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0977  mmHg

Structural image of 2-Methylaniline
2-Methylaniline