Registration Dossier
Registration Dossier
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EC number: 613-855-5 | CAS number: 65928-65-6
Dissociation constant
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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