OPERA Model Calculation Details: Vapor Pressure

Structural image of 1,1'-(1,4-Phenylene)bis(N-methylpropan-2-amine)--hydrogen chloride (1/2)
Chemical Identifiers
Preferred name: 1,1'-(1,4-Phenylene)bis(N-methylpropan-2-amine)--hydrogen chloride (1/2)
DTXSID: DTXSID00945245
DTXCID: DTXCID701373568
CASRN: 22593-80-2
Molecular weight: 293.28
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
4.90E-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
0.569
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
= 0.472 ≤ 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:  4.90E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.32E-04  mmHg

Structural image of 1,1-Diphenylhydrazine
1,1-Diphenylhydrazine

 Neighbor: 2
Measured:  3.80E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0871  mmHg

Structural image of 2,6-Diethylaniline
2,6-Diethylaniline

 Neighbor: 3
Measured:  1.70E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-04  mmHg

Structural image of 5-Aminoquinoline
5-Aminoquinoline

 Neighbor: 4
Measured:  2.57E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.41E-04  mmHg

Structural image of 2-Naphthylamine
2-Naphthylamine

 Neighbor: 5
Measured:  4.17E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.29E-04  mmHg

Structural image of 1-Naphthylamine
1-Naphthylamine