Registration Dossier
Registration Dossier
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EC number: 270-109-8 | CAS number: 68411-20-1
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: REACH requirement EC/1907/2006
- Principles of method if other than guideline:
- ACD 7.0 software program for estimating the dissociation constant (pKa) in water.The recommended method, “apparent constants, approximated”, was used for the estimation. The program was developed by Advanced Chemistry Development Inc.
90 Adelaide Street West, Toronto, Ontario, M5H 3V9, Canada (http://www.acdlabs.com); Copyright © 1994-2003; Build: 18 April 2003 - GLP compliance:
- no
- Dissociating properties:
- yes
- pKa:
- 3.19
- Remarks on result:
- other: reaction product 1
- pKa:
- 3.48
- Remarks on result:
- other: reaction product 2
- pKa:
- 3.93
- Remarks on result:
- other: reaction product 3
- pKa:
- 4.79
- Remarks on result:
- other: reaction product 4
- pKa:
- 3.76
- Remarks on result:
- other: reaction product 5
- pKa:
- 2.69
- Remarks on result:
- other: reaction product 6
- Conclusions:
- The test item is a multiconsitutents substance and the pKa values for the different compounds are in a range of 2.69-4.79.
- Executive summary:
The dissociation constants of the test item were estimated by ACD/pKa DB included in ACD/labs 7.00 Release. According to the estimated results (pka 2.69 - 4.79), the undissociated form (deprotonated form) of this multiconstituents substance exists at a pH value 7.
Reference
calculated with the software ACD/pKa v 7.0 at the simplified structures of the test item
Description of key information
The test item is a multiconsitutents substance and the pKa values for the different compounds are in a range of 2.69-4.79.
Key value for chemical safety assessment
- pKa at 20°C:
- 4.79
Additional information
The pKa values for the different reaction products are in a range of 2.69-4.79 indicating that at environmental relevant pH values the undissatiated forms (non-protonated) exist.
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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