OPERA Model Calculation Details: Vapor Pressure

Structural image of 2′-Deoxyguanosine 5′-triphosphate
Chemical Identifiers
Preferred name: 2′-Deoxyguanosine 5′-triphosphate
DTXSID: DTXSID60948499
DTXCID: DTXCID801346079
CASRN: 2564-35-4
Molecular weight: 507.181
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
1.55E-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
0.307
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
= 0.079 < 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:  6.92E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.91E-10  mmHg

Structural image of Aminotrimethylene phosphonic acid
Aminotrimethylene phosphonic acid

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:  7.08E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.12E-10  mmHg

Structural image of Thiophanate-methyl
Thiophanate-methyl

Neighbor: 4
Measured:  1.66E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-10  mmHg

Structural image of Cyclosulfamuron
Cyclosulfamuron

Neighbor: 5
Measured:  3.02E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.63E-10  mmHg

Structural image of Azimsulfuron
Azimsulfuron