Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Additional physico-chemical information

Currently viewing:

Administrative data

Endpoint:
other: Dmax
Type of information:
other: simulation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Molecular simulation and a force field calculation were perfomed.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Remarks:
migrated information: powder

Results and discussion

Results:
Using molecular simulation and a force field calculation the lowest energy conformation in 3D appears below. The distance between the two terminal methyl hydrogens are about 28.74 A, and we must add twice the Van der walls radius of H to this ( 0.5 A x 2) to get a final Dmax number of 29.74 Å.

Applicant's summary and conclusion

Conclusions:
Dmax of the substance is 29.74 Å.