Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted model calculation

Data source

Reference
Reference Type:
other: AEC modelling - Freely available http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html
Title:
AEC pKa Calculator
Report date:
2012

Materials and methods

Principles of method if other than guideline:
pKa values are calculated from the molecular structure drawn into the software, then the pKa of each atom in a compound is given.
Details can be found under ACE acidity and basicity calculator
http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html

Test material

Constituent 1
Chemical structure
Reference substance name:
1,6-dibromohexane
EC Number:
211-067-2
EC Name:
1,6-dibromohexane
Cas Number:
629-03-8
Molecular formula:
C6H12Br2
IUPAC Name:
1,6-dibromohexane

Results and discussion

Dissociating properties:
no
Dissociation constant
pKa:
51
Remarks on result:
other: ACE modelling

Any other information on results incl. tables

The pKa of each carbon of the registered substance (1,6 -dibromohexane) has been calculated, the value for the 6 carbons was estimated at 51.0.

Applicant's summary and conclusion

Conclusions:
The pKa of 1,6-dibromohexane of each carbon were estimated by calculation with the ACE acidity & basicity calculator software freely available. All pKa values were 51.0. It can be concluded that the substance will not dissociate and considered as an extremely weak acid where it will almost never give up H+.

Categories Display