Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 953-378-2 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 May 2017 - 16 July 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Predicted using ACD/Labs I-Lab 2.0
- Version / remarks:
- Due to low solubility and multiple overlapping pKa values
- Principles of method if other than guideline:
- The structure of the test item was entered into ACD/Labs I-Lab 2.0 to estimate of the pKa of any dissociating groups. For the alkyl amines, a primary amine, a secondary amine and two tertiary amines with varying alkyl chain lengths were selected to represent the range of components present in the test item.
- GLP compliance:
- yes (incl. QA statement)
- Dissociating properties:
- yes
- pKa:
- >= 9.78 - <= 10.85
- Remarks on result:
- other: Predicted using I-Lab 2.0
- Remarks:
- Amine Result
- pKa:
- -0.45
- Remarks on result:
- other: Predicted using I-Lab 2.0
- Remarks:
- Sulfonates Result
- Conclusions:
- The dissociation constants (pKa) for the test item were predicted using ACD/Labs I-Lab 2.0 to be 9.78 to 10.85 for the amine components and -0.45 for the sulfonate components.
- Executive summary:
No experimental determination of dissociation constants in water was performed due to the low solubility of the test material in aqueous media and multiple components with multiple overlapping pKa values. The dissociation constants (pKa) of the test item, therefore, were predicted using ACD/Labs I-Lab 2.0 as follows:
Functional Group pKa Amines 9.78 to 10.85 Sulfonates -0.45
Reference
Description of key information
The dissociation constants (pKa) of the test material was predicted, due to limits of water solubility, using ACD/Labs I-Lab 2.0 as follows:
| Functional Group | pKa |
| Amines | 9.78 to 10.85 |
| Sulfonates | -0.45 |
Key value for chemical safety assessment
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
