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Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
2002
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Reference:
Composition 0
Principles of method if other than guideline:
Accepted calculation method
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
Code No.: 00050993
Dissociating properties:
no
No.:
#1
pKa:
13.1
Remarks on result:
other: calculated
Remarks:
ACD/pKa DB

Except for the aliphatic OH-group Bromhydrin-valerat does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution.

Conclusions:
For the aliphatic hydroxyl group a pKa-value of 13.1 was calculated with the computer program ACD/pKa DB (Advanced Chemistry Development Inc., Toronto, Canada).
Executive summary:

Except for the aliphatic OH-group Bromhydrin-valerat does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution. For the aliphatic hydroxyl group a pKa value of 13.1 was calculated with the computer program ACD/pKa DB ( Advanced Chemistry Development Inc., Toronto, Canada). Therefore Bromhydrin-valerat is to be considered as a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.

Description of key information

For the aliphatic hydroxyl group a pKa-value of 13.1 was calculated with the computer program ACD/pKa DB (Advanced Chemistry Development Inc., Toronto, Canada).

Key value for chemical safety assessment

pKa at 20°C:
13.1

Additional information

Bromhydrin-valerat can be considered as a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.