OPERA Model Calculation Details: Vapor Pressure

Structural image of 8-(2-Methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1)
Chemical Identifiers
Preferred name: 8-(2-Methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1)
DTXSID: DTXSID40995663
DTXCID: DTXCID001422687
CASRN: 74192-74-8
Molecular weight: 275.78
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
5.50E-08 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
0.427
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
= 0.422 ≤ 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:  1.82E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.13E-07  mmHg

Structural image of Chloropropylate
Chloropropylate

 Neighbor: 2
Measured:  2.19E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.40E-07  mmHg

Structural image of Chlorobenzilate
Chlorobenzilate

 Neighbor: 3
Measured:  8.13E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.19E-07  mmHg

Structural image of Bromopropylate
Bromopropylate

 Neighbor: 4
Measured:  2.09E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-07  mmHg

Structural image of Naproanilide
Naproanilide

 Neighbor: 5
Measured:  4.17E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-07  mmHg

Structural image of Mepronil
Mepronil