OPERA Model Calculation Details: Vapor Pressure

Structural image of Benzene, 1,1',1''-methylidynetris[2,4,6-trichloro-3,5-bis(dichloromethyl)-
Chemical Identifiers
Preferred name: Benzene, 1,1',1''-methylidynetris[2,4,6-trichloro-3,5-bis(dichloromethyl)-
DTXSID: DTXSID00441631
DTXCID: DTXCID00392452
CASRN: 199273-87-5
Molecular weight: 1051.78
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
8.91E-12 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
0.4
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
= 0.148 < 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:  3.09E-13 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-12  mmHg

Structural image of Octabromodibenzo-p-dioxin
Octabromodibenzo-p-dioxin

 Neighbor: 2
Measured:  3.98E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.35E-10  mmHg

Structural image of Decabromodiphenyl
Decabromodiphenyl

 Neighbor: 3
Measured:  3.16E-13 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-12  mmHg

Structural image of Dibenzo-p-dioxin, 1,2,4,6,7,9-hexabromo-3,8-dichloro-
Dibenzo-p-dioxin, 1,2,4,6,7,9-hexabromo-3,8-dichloro-

 Neighbor: 4
Measured:  7.94E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-10  mmHg

Structural image of Vat Blue 4B
Vat Blue 4B

 Neighbor: 5
Measured:  3.02E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 4.17E-12  mmHg

Structural image of Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methyl-
Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methyl-