OPERA Model Calculation Details: Vapor Pressure

Structural image of 8-chloro-1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Chemical Identifiers
Preferred name: 8-chloro-1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
DTXSID: DTXSID60282840
DTXCID: DTXCID40233991
CASRN: 5472-54-8
Molecular weight: 214.61
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
2.29E-06 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
0.448
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but poor 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
= 0.393 ≤ 0.4)
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:  2.00E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.46E-06  mmHg

Structural image of Tebuthiuron
Tebuthiuron

 Neighbor: 2
Measured:  3.80E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.51E-05  mmHg

Structural image of Isouron
Isouron

 Neighbor: 3
Measured:  1.10E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E-07  mmHg

Structural image of Dimethirimol
Dimethirimol

 Neighbor: 4
Measured:  8.51E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0102  mmHg

Structural image of Phenol, 4-chloro-5-methyl-2-nitro-
Phenol, 4-chloro-5-methyl-2-nitro-

 Neighbor: 5
Measured:  1.20E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.45E-05  mmHg

Structural image of Formetanate hydrochloride
Formetanate hydrochloride