OPERA Model Calculation Details: Vapor Pressure

Structural image of gamma-Terpinene
Chemical Identifiers
Preferred name: gamma-Terpinene
DTXSID: DTXSID6041210
DTXCID: DTXCID4021210
CASRN: 99-85-4
Molecular weight: 136.238
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
 1.10 mmHg
Predicted value: Predicted value from the model
1.10 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
0.968
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 1.0 > 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:  1.10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38  mmHg

Structural image of gamma-Terpinene
gamma-Terpinene

Neighbor: 2
Measured:  1.55 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.29  mmHg

Structural image of Limonene
Limonene

Structural image of D-Limonene
D-Limonene

Structural image of (S)-Limonene
(S)-Limonene

Neighbor: 3
Measured:  1.41 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41  mmHg

Structural image of alpha-Phellandrene
alpha-Phellandrene

Neighbor: 4
Measured:  0.741 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.48  mmHg

Structural image of Terpinolene
Terpinolene

Neighbor: 5
Measured:  1.58 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.70  mmHg

Structural image of beta-Phellandrene
beta-Phellandrene