OPERA Model Calculation Details: Vapor Pressure

Structural image of Sym-homospermidine
Chemical Identifiers
Preferred name: Sym-homospermidine
DTXSID: DTXSID00196098
DTXCID: DTXCID10118589
CASRN: 4427-76-3
Molecular weight: 159.277
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
2.63E-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
0.263
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.383 < 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:  0.229 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-04  mmHg

Structural image of Diethylenetriamine
Diethylenetriamine

 Neighbor: 2
Measured:  0.117 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.575  mmHg

Structural image of 1,6-Hexanediamine
1,6-Hexanediamine

 Neighbor: 3
Measured:  4.17E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.04E-05  mmHg

Structural image of N1,N2-Bis(2-aminoethyl)-1,2-ethanediamine
N1,N2-Bis(2-aminoethyl)-1,2-ethanediamine

 Neighbor: 4
Measured:  5.25E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-04  mmHg

Structural image of L-​Lysine
L-​Lysine

 Neighbor: 5
Measured:  1.51E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.74E-04  mmHg

Structural image of Dodecylguanidine acetate
Dodecylguanidine acetate