OPERA Model Calculation Details: Vapor Pressure

Structural image of Methyl 4-(benzyloxy)-2-bromo-5-methoxybenzoate
Chemical Identifiers
Preferred name: Methyl 4-(benzyloxy)-2-bromo-5-methoxybenzoate
DTXSID: DTXSID90617747
DTXCID: DTXCID70568501
CASRN: 139963-13-6
Molecular weight: 351.196
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
2.95E-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
0.561
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
= 0.514 ≤ 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:  3.47E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.07E-06  mmHg

Structural image of (+-)-Diclofop-methyl
(+-)-Diclofop-methyl

Neighbor: 2
Measured:  5.01E-05 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.66E-06  mmHg

Structural image of 2-Ethylhexyl diphenyl phosphate
2-Ethylhexyl diphenyl phosphate

Neighbor: 3
Measured:  6.31E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 7.08E-06  mmHg

Structural image of Triphenyl phosphate
Triphenyl phosphate

Neighbor: 4
Measured:  1.74E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-06  mmHg

Structural image of Kresoxim-methyl
Kresoxim-methyl

Neighbor: 5
Measured:  7.59E-06 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.91E-06  mmHg

Structural image of Chlorfenvinphos
Chlorfenvinphos