OPERA Model Calculation Details: Vapor Pressure

Structural image of (4R)-1-(Hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
Chemical Identifiers
Preferred name: (4R)-1-(Hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
DTXSID: DTXSID00558137
DTXCID: DTXCID80508918
CASRN: 1276016-63-7
Molecular weight: 168.236
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-03 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
0.608
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
= 0.516 ≤ 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:  2.19E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.09E-03  mmHg

Structural image of N-(2-Hydroxyethyl)aniline
N-(2-Hydroxyethyl)aniline

 Neighbor: 2
Measured:  3.09E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-03  mmHg

Structural image of 1,4-Cyclohexanedimethanol
1,4-Cyclohexanedimethanol

 Neighbor: 3
Measured:  0.0158 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0813  mmHg

Structural image of 2-Propanol, 1-(cyclohexylamino)-
2-Propanol, 1-(cyclohexylamino)-

 Neighbor: 4
Measured:  3.63E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.08E-05  mmHg

Structural image of 1,​2-​Benzenediol
1,​2-​Benzenediol

 Neighbor: 5
Measured:  8.13E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.40E-06  mmHg

Structural image of Salicylic acid
Salicylic acid