OPERA Model Calculation Details: Vapor Pressure

Structural image of 2-[12-Benzyl-8,11,14,22,25-pentahydroxy-6-(2-methylpropyl)-5,19-dioxo-9,23-di(propan-2-yl)-2,3,5,6,9,12,14a,15,16,17,19,20,23,25a-tetradecahydro-1H-dipyrrolo[1,2-a:1',2'-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-20-yl]ethanimidic acid
Chemical Identifiers
Preferred name: 2-[12-Benzyl-8,11,14,22,25-pentahydroxy-6-(2-methylpropyl)-5,19-dioxo-9,23-di(propan-2-yl)-2,3,5,6,9,12,14a,15,16,17,19,20,23,25a-tetradecahydro-1H-dipyrrolo[1,2-a:1',2'-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-20-yl]ethanimidic acid
DTXSID: DTXSID80934798
DTXCID: DTXCID101363440
CASRN: 153723-34-3
Molecular weight: 766.941
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
2.24E-07 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
0.175
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
= 0.078 < 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:  1.66E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-10  mmHg

Structural image of Cyclosulfamuron
Cyclosulfamuron

 Neighbor: 2
Measured:  1.82E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.31E-09  mmHg

Structural image of C.I. Disperse Blue 1
C.I. Disperse Blue 1

 Neighbor: 3
Measured:  0.0372 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-09  mmHg

Structural image of Kodak IR 144
Kodak IR 144

 Neighbor: 4
Measured:  4.07E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.13E-09  mmHg

Structural image of (E)-Flucycloxuron
(E)-Flucycloxuron

Structural image of (Z)-Flucycloxuron
(Z)-Flucycloxuron

 Neighbor: 5
Measured:  1.12E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.32E-11  mmHg

Structural image of Rimsulfuron
Rimsulfuron