OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethyl (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
Chemical Identifiers
Preferred name: Ethyl (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
DTXSID: DTXSID40151348
DTXCID: DTXCID4073839
CASRN: 116314-52-4
Molecular weight: 278.22
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
4.47E-11 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
0.513
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
= 0.308 ≤ 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:  3.98E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.57E-11  mmHg

Structural image of 4-(2,4-Dinitroanilino)phenol
4-(2,4-Dinitroanilino)phenol

 Neighbor: 2
Measured:  6.03E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-11  mmHg

Structural image of N-(2,4-Dinitrophenyl)benzene-1,4-diamine
N-(2,4-Dinitrophenyl)benzene-1,4-diamine

 Neighbor: 3
Measured:  3.72E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-10  mmHg

Structural image of Benomyl
Benomyl

 Neighbor: 4
Measured:  2.24E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80E-10  mmHg

Structural image of Chlorsulfuron
Chlorsulfuron

 Neighbor: 5
Measured:  1.48E-11 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.63E-10  mmHg

Structural image of 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide