OPERA Model Calculation Details: Vapor Pressure

Structural image of Terbinafine hydrochloride
Chemical Identifiers
Preferred name: Terbinafine hydrochloride
DTXSID: DTXSID90229223
DTXCID: DTXCID10151714
CASRN: 78628-80-5
Molecular weight: 327.9
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-04 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
0.627
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
= 0.456 ≤ 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-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.95E-04  mmHg

Structural image of 9-Ethylcarbazole
9-Ethylcarbazole

 Neighbor: 2
Measured:  3.89E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.32E-05  mmHg

Structural image of Triphenylamine
Triphenylamine

 Neighbor: 3
Measured:  1.20E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.39E-06  mmHg

Structural image of Aldrin
Aldrin

 Neighbor: 4
Measured:  5.01E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-05  mmHg

Structural image of Arsine, triphenyl-
Arsine, triphenyl-

 Neighbor: 5
Measured:  1.35E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.92E-05  mmHg

Structural image of Acridine
Acridine