OPERA Model Calculation Details: Vapor Pressure

Structural image of NSC187648
Chemical Identifiers
Preferred name: NSC187648
DTXSID: DTXSID90423047
DTXCID: DTXCID40373886
CASRN: 16971-32-7
Molecular weight: 1088.04
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-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
0.543
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.496 ≤ 0.6)
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:  2.63E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-07  mmHg

Structural image of Triphenylphosphine oxide
Triphenylphosphine oxide

 Neighbor: 2
Measured:  6.17E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-06  mmHg

Structural image of o,p'-DDE
o,p'-DDE

 Neighbor: 3
Measured:  6.03E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.82E-06  mmHg

Structural image of p,p'-DDE
p,p'-DDE

 Neighbor: 4
Measured:  1.58E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.29E-06  mmHg

Structural image of DDT
DDT

 Neighbor: 5
Measured:  1.35E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.78E-06  mmHg

Structural image of o,p'-DDT
o,p'-DDT