OPERA Model Calculation Details: Vapor Pressure

Structural image of (+/-)-Aflatoxin B1
Chemical Identifiers
Preferred name: (+/-)-Aflatoxin B1
DTXSID: DTXSID00873175
DTXCID: DTXCID70820676
CASRN: 10279-73-9
Molecular weight: 312.277
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
1.26E-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
0.421
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.365 < 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:  5.89E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-11  mmHg

Structural image of Quizalofop-tefuryl
Quizalofop-tefuryl

 Neighbor: 2
Measured:  3.31E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.29E-09  mmHg

Structural image of Propaquizafop
Propaquizafop

 Neighbor: 3
Measured:  5.62E-08 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.05E-08  mmHg

Structural image of Fenpyroximate (Z,E)
Fenpyroximate (Z,E)

 Neighbor: 4
Measured:  7.59E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.79E-09  mmHg

Structural image of 3,6-Diacetylmorphine
3,6-Diacetylmorphine

 Neighbor: 5
Measured:  3.31E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 2.40E-09  mmHg

Structural image of Acrinathrin
Acrinathrin