OPERA Model Calculation Details: Vapor Pressure

Structural image of 10-Methylanthracene-9-carbonitrile
Chemical Identifiers
Preferred name: 10-Methylanthracene-9-carbonitrile
DTXSID: DTXSID30504526
DTXCID: DTXCID20455336
CASRN: 1467-01-2
Molecular weight: 217.271
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
2.40E-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
0.534
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
= 0.485 ≤ 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:  1.15E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-06  mmHg

Structural image of Anthraquinone
Anthraquinone

Neighbor: 2
Measured:  9.77E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.94E-08  mmHg

Structural image of 1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4-pyridone
1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)-4-pyridone

Neighbor: 3
Measured:  6.76E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.77E-05  mmHg

Structural image of Phenalen-1-one
Phenalen-1-one

Neighbor: 4
Measured:  5.62E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.94E-05  mmHg

Structural image of Benzo(f)quinoline
Benzo(f)quinoline

Neighbor: 5
Measured:  3.89E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.32E-05  mmHg

Structural image of Triphenylamine
Triphenylamine