OPERA Model Calculation Details: Vapor Pressure

Structural image of 4,6,7-Trichloroquinoline
Chemical Identifiers
Preferred name: 4,6,7-Trichloroquinoline
DTXSID: DTXSID50589017
DTXCID: DTXCID20539781
CASRN: 855763-18-7
Molecular weight: 232.49
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
1.35E-05 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
0.684
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
= 0.558 ≤ 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:  1.10E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.02E-05  mmHg

Structural image of 1,2,3,5-Tetrachloronaphthalene
1,2,3,5-Tetrachloronaphthalene

 Neighbor: 2
Measured:  2.88E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-06  mmHg

Structural image of 1,2,3,4-Tetrachloronaphthalene
1,2,3,4-Tetrachloronaphthalene

 Neighbor: 3
Measured:  8.51E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.62E-05  mmHg

Structural image of Naphthalene, 1,2,4,7-tetrachloro-
Naphthalene, 1,2,4,7-tetrachloro-

 Neighbor: 4
Measured:  8.91E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.41E-06  mmHg

Structural image of 4,6-Dichloro-2-phenylpyrimidine
4,6-Dichloro-2-phenylpyrimidine

 Neighbor: 5
Measured:  2.00E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.51E-05  mmHg

Structural image of 1,2,3-Trichloronaphthalene
1,2,3-Trichloronaphthalene