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Physical & Chemical properties

Additional physico-chemical information

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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:
2014
Report date:
2014

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

Constituent 1
Chemical structure
Reference substance name:
zinc bis(di C8-C10, branched, C9 rich, alkylnaphthalene sulphonate)
Molecular formula:
Zn[C26H39O3S]2 to Zn{C30H47O3S]2
IUPAC Name:
zinc bis(di C8-C10, branched, C9 rich, alkylnaphthalene sulphonate)
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 18.17 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 19.17 Å.

Applicant's summary and conclusion

Conclusions:
Dmax of the substance is 19.17 Å.

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