Registration Dossier

Diss Factsheets

Physical & Chemical properties

Dissociation constant

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2002
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: Estimation Program "ACD/pKa DB" (Advanced Chemistry Development Inc., Toronto, Canada)'
Deviations:
no
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
13.7
Remarks on result:
other: aliphatic hydroxyl group

Except for the aliphatic OH-group, the substance 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 13.7 was calculated with the computer program ACD/pKa DB.

Therefore the substance is to be considered a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.

Conclusions:
Except for the aliphatic OH-group, the substance 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 13.7 was calculated with the computer program ACD/pKa DB.
Therefore the substance is to be considered a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
Executive summary:

Except for the aliphatic OH-group, the substance 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 13.7 was calculated with the computer program ACD/pKa DB. Therefore the substance is to be considered a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.

Description of key information

Except for the aliphatic OH-group, the substance 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 13.7 was calculated with the computer program ACD/pKa DB. Therefore the substance is to be considered a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.

Key value for chemical safety assessment

pKa at 20°C:
13.7

Additional information