OPERA Model Calculation Details: Vapor Pressure

Structural image of TW 39
Chemical Identifiers
Preferred name: TW 39
DTXSID: DTXSID90179012
DTXCID: DTXCID20101503
CASRN: 24279-90-1
Molecular weight: 291.307
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
1.29E-09 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
0.489
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
= 0.387 ≤ 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:  3.72E-09 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-10  mmHg

Structural image of Benomyl
Benomyl

Neighbor: 2
Measured:  1.20E-07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.68E-10  mmHg

Structural image of Aclonifen
Aclonifen

Neighbor: 3
Measured:  7.08E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.03E-10  mmHg

Structural image of 3-Methyl-4-((4-nitrophenyl)azo)benzenamine
3-Methyl-4-((4-nitrophenyl)azo)benzenamine

Neighbor: 4
Measured:  3.02E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.12E-10  mmHg

Structural image of C.I. Disperse Orange 3
C.I. Disperse Orange 3

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