OPERA Model Calculation Details: Vapor Pressure

Structural image of 2-(Dipropylamino)-2,3-dihydro-1H-inden-5-ol
Chemical Identifiers
Preferred name: 2-(Dipropylamino)-2,3-dihydro-1H-inden-5-ol
DTXSID: DTXSID00508233
DTXCID: DTXCID10459040
CASRN: 78950-87-5
Molecular weight: 233.355
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
1.51E-05 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
0.59
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
= 0.493 ≤ 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:  1.41E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.29E-04  mmHg

Structural image of Clorophene
Clorophene

 Neighbor: 2
Measured:  6.46E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.61E-06  mmHg

Structural image of Benzoin
Benzoin

 Neighbor: 3
Measured:  5.89E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.02E-04  mmHg

Structural image of 4-Cumylphenol
4-Cumylphenol

 Neighbor: 4
Measured:  2.75E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.15E-04  mmHg

Structural image of Benzhydrol
Benzhydrol

 Neighbor: 5
Measured:  6.61E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.05E-04  mmHg

Structural image of 2-Naphthalenecarboxylic acid
2-Naphthalenecarboxylic acid