OPERA Model Calculation Details: Vapor Pressure

Structural image of Indole-3-acetic acid
Chemical Identifiers
Preferred name: Indole-3-acetic acid
DTXSID: DTXSID5020738
DTXCID: DTXCID70738
CASRN: 87-51-4
Molecular weight: 175.187
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
5.75E-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
0.402
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
= 0.414 ≤ 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:  7.59E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.72E-08  mmHg

Structural image of 1,3-Diphenylurea
1,3-Diphenylurea

 Neighbor: 2
Measured:  3.39E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 8.32E-08  mmHg

Structural image of Daimuron
Daimuron

 Neighbor: 3
Measured:  2.00E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E-07  mmHg

Structural image of Ethirimol
Ethirimol

 Neighbor: 4
Measured:  3.98E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.51E-06  mmHg

Structural image of Siduron
Siduron

 Neighbor: 5
Measured:  4.37E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-06  mmHg

Structural image of 1,2-Diphenylhydrazine
1,2-Diphenylhydrazine