Registration Dossier
Registration Dossier
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EC number: 205-811-5 | CAS number: 152-97-6
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 18 Dec 2002
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 13
- Remarks on result:
- other: calculated
- Remarks:
- concerning aliphatic hydroxy group
- No.:
- #2
- pKa:
- 14.2
- Remarks on result:
- other: calculated
- Remarks:
- concerning aliphatic hydroxy group
- No.:
- #3
- pKa:
- 0.96
- Remarks on result:
- other: calculated
- Remarks:
- concerning substituted acid
- Conclusions:
- Except for the aliphatic OH-groups the test substance does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution. Therefore, the substance is to be considered as a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
- Executive summary:
The chemical structure does not contain any functional groups, which can be protonated or deprotonated in the biologically relevant range of pH 2 to 10. The pKa calculation with the computer program ACD/pKa DB gave values of 13.0 and 14.2 for the aliphatic hydroxy groups. Therefore, the substance is to be considered as a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
Reference
Except for the aliphatic OH-groups the test substance does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution. Therefore, the substance is to be considered as a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
No separate validity criteria are applied as a valid calculation method was used to obtain the results.
Description of key information
Except for the aliphatic OH-groups the test substance does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution. Therefore, the substance is to be considered as a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
Key value for chemical safety assessment
Additional information
The pKa calculation with the computer program ACD/pKa DB ( Advanced Chemistry Development Inc., Toronto, Canada) gave values of 13.0 and 14.2 for the aliphatic hydroxy groups. Therefore, the substance is to be considered as a neutral molecule in the pH range 2-10, which is of relevance for aqueous biological systems.
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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