OPERA Model Calculation Details: Vapor Pressure

Structural image of Pentanedioic acid, 2-methylpropyl phenylmethyl ester
Chemical Identifiers
Preferred name: Pentanedioic acid, 2-methylpropyl phenylmethyl ester
DTXSID: DTXSID3073634
DTXCID: DTXCID1047784
CASRN: 75472-42-3
Molecular weight: 278.348
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
5.37E-05 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
0.622
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
= 0.573 ≤ 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:  2.00E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.47E-05  mmHg

Structural image of Dibutyl 1,2-benzenedicarboxylate
Dibutyl 1,2-benzenedicarboxylate

 Neighbor: 2
Measured:  1.32E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-04  mmHg

Structural image of Di-n-propylphthalate
Di-n-propylphthalate

 Neighbor: 3
Measured:  2.09E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.41E-03  mmHg

Structural image of Diethyl phthalate
Diethyl phthalate

 Neighbor: 4
Measured:  1.45E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-04  mmHg

Structural image of MCPB ethyl
MCPB ethyl

 Neighbor: 5
Measured:  6.17E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.31E-05  mmHg

Structural image of 2,4-D Butyl ester
2,4-D Butyl ester