OPERA Model Calculation Details: Vapor Pressure

Structural image of Aminomethylphosphonic acid
Chemical Identifiers
Preferred name: Aminomethylphosphonic acid
DTXSID: DTXSID5037490
DTXCID: DTXCID3017490
CASRN: 1066-51-9
Molecular weight: 111.037
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
3.31E-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
0.461
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
= 0.354 ≤ 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:  6.31E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-07  mmHg

Structural image of Ethanediamide
Ethanediamide

 Neighbor: 2
Measured:  1.70E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.24E-09  mmHg

Structural image of L-Glutamic acid
L-Glutamic acid

 Neighbor: 3
Measured:  1.95E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.90E-09  mmHg

Structural image of D-Ribose
D-Ribose

 Neighbor: 4
Measured:  3.63E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.45E-04  mmHg

Structural image of Triethanolamine
Triethanolamine

 Neighbor: 5
Measured:  9.77E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.31E-10  mmHg

Structural image of Glyphosate
Glyphosate