Registration Dossier

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR prediction with acceptable restrictions.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software
Title:
MPBPVP V1.43
Author:
U.S. Environmental Protection Agency
Year:
2010
Bibliographic source:
EPI Suite
Report Date:
2013

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
General model

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:
c1(-c2c(C)cc(C)cc2)nc(-c2c(C)cc(C)cc2)nc(-c2c(O)cc(OCCCCCCCC)cc2)n1

Results and discussion

Boiling point
Boiling pt.:
683.63 °C

Any other information on results incl. tables

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.

The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. However, a test set of 5890 compounds with available normal boiling points was collected from the PHYSPROP Database that is included with the EPI Suite. Various compounds having boiling points were excluded (most inorganic compounds, compounds using reduced pressures).

The number of compounds used to derive each of the Stein and Brown descriptors can be obtained, but the maximum number of each descriptor that occurs in each compound is not available. The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting boiling point as described in the Accuracy section.

The complete test is available via Internet download at:

ttp://esc.syrres.com/interkow/EpiSuiteData.htm. Substructure searchable data set of boiling point test is available at: http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm.

Applicant's summary and conclusion

Conclusions:
The substance was predicted to have boiling point of 683.63℃.