OPERA Model Calculation Details: Vapor Pressure

Structural image of 2-[Hydroxy(diphenyl)methyl]piperidin-3-ol--hydrogen chloride (1/1)
Chemical Identifiers
Preferred name: 2-[Hydroxy(diphenyl)methyl]piperidin-3-ol--hydrogen chloride (1/1)
DTXSID: DTXSID90941852
DTXCID: DTXCID501370275
CASRN: 19946-23-7
Molecular weight: 319.83
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
3.80E-09 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
0.39
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but poor local representation (
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
= 0.348 ≤ 0.4)
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:  5.01E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.02E-10  mmHg

Structural image of 1-Aminoanthraquinone
1-Aminoanthraquinone

 Neighbor: 2
Measured:  9.77E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-08  mmHg

Structural image of Dichlorophen
Dichlorophen

 Neighbor: 3
Measured:  3.39E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.32E-08  mmHg

Structural image of Daimuron
Daimuron

 Neighbor: 4
Measured:  5.01E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-09  mmHg

Structural image of 2-Aminoanthraquinone
2-Aminoanthraquinone

 Neighbor: 5
Measured:  1.20E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E-07  mmHg

Structural image of N-Phenyl-1,4-benzenediamine
N-Phenyl-1,4-benzenediamine