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EC number: 953-378-2 | CAS number: -
- Life Cycle description
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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
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