OPERA Model Calculation Details: Vapor Pressure

Structural image of 4-(3-Chlorophenyl)-3,4-dihydroquinolin-2(1H)-one
Chemical Identifiers
Preferred name: 4-(3-Chlorophenyl)-3,4-dihydroquinolin-2(1H)-one
DTXSID: DTXSID60573629
DTXCID: DTXCID30524401
CASRN: 192187-30-7
Molecular weight: 257.72
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
7.41E-10 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
0.364
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
= 0.436 ≤ 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:  3.72E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.51E-08  mmHg

Structural image of Pencycuron
Pencycuron

Neighbor: 2
Measured:  2.24E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-10  mmHg

Structural image of Fenarimol
Fenarimol

Neighbor: 3
Measured:  2.09E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E-10  mmHg

Structural image of 1-Hydroxyanthraquinone
1-Hydroxyanthraquinone

Neighbor: 4
Measured:  6.92E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.91E-09  mmHg

Structural image of 2-Hydroxyanthraquinone
2-Hydroxyanthraquinone

Neighbor: 5
Measured:  2.09E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-07  mmHg

Structural image of Naproanilide
Naproanilide