OPERA Model Calculation Details: Vapor Pressure

Structural image of Benzene, 1-chloro-4-[(1-methylethyl)thio]-
Chemical Identifiers
Preferred name: Benzene, 1-chloro-4-[(1-methylethyl)thio]-
DTXSID: DTXSID90415881
DTXCID: DTXCID60366730
CASRN: 7205-62-1
Molecular weight: 186.7
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
0.195 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
0.697
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
= 0.52 ≤ 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:  0.240 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0776  mmHg

Structural image of Benzothiophene
Benzothiophene

 Neighbor: 2
Measured:  0.776 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.646  mmHg

Structural image of 4-Bromostyrene
4-Bromostyrene

 Neighbor: 3
Measured:  0.490 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.437  mmHg

Structural image of Benzene, (methylthio)-
Benzene, (methylthio)-

 Neighbor: 4
Measured:  0.224 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0813  mmHg

Structural image of Benzoyl bromide
Benzoyl bromide

 Neighbor: 5
Measured:  0.0123 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0295  mmHg

Structural image of (Z)-4-Phenylbut-3-en-2-one
(Z)-4-Phenylbut-3-en-2-one