OPERA Model Calculation Details: Vapor Pressure

Structural image of 1,3-Dimethoxyisoquinoline
Chemical Identifiers
Preferred name: 1,3-Dimethoxyisoquinoline
DTXSID: DTXSID50520142
DTXCID: DTXCID20470948
CASRN: 87954-17-4
Molecular weight: 189.214
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
1.66E-04 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
0.657
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
= 0.522 ≤ 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:  1.51E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-04  mmHg

Structural image of Diphenylcarbonate
Diphenylcarbonate

 Neighbor: 2
Measured:  3.16E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.75E-04  mmHg

Structural image of (2-Methoxy-4-prop-2-enylphenyl) acetate
(2-Methoxy-4-prop-2-enylphenyl) acetate

 Neighbor: 3
Measured:  1.51E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.82E-05  mmHg

Structural image of Butyl (2,4,5-trichlorophenoxy)acetate
Butyl (2,4,5-trichlorophenoxy)acetate

 Neighbor: 4
Measured:  2.34E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.71E-05  mmHg

Structural image of 2,4-D isopropyl ester
2,4-D isopropyl ester

 Neighbor: 5
Measured:  6.17E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.31E-05  mmHg

Structural image of 2,4-D Butyl ester
2,4-D Butyl ester