Registration Dossier
Registration Dossier
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EC number: 400-390-6 | CAS number: 87787-67-5 FLEXSORB-SE
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 29th October 2009.
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR prediction using established computer prediction software.
- Qualifier:
- no guideline followed
- Deviations:
- not applicable
- Principles of method if other than guideline:
- A prediction of dissociation constant was made based on the substances structure using ACD/I-Lab Web Service (ACD/pKa 8.03), computer based estimation software.
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 9.48
- Temp.:
- 25 °C
- Remarks on result:
- other: Computer estimate, therefore no temperature (estimated temp used)
- Conclusions:
- The secondary amine group has a pKa of 9.48 so it is expected it will be ionised under environmentally relevant conditions.
The alcohol is of no relevance with a pKa estimated to be >14. - Executive summary:
Estimates for the dissociation constant in water were obtained using ACD/I-Lab Web Service (ACD/pKa 8.03), computer based estimation software.
The secondary amine group has a pKa of 9.48 so it is expected it will be ionised under environmentally relevant conditions.
The alcohol is of no relevance with a pKa estimated to be >14.
Reference
Using the software, the following was obtained:
Dissociation Constant |
Result |
Functional Group |
pKa1 |
14.39 ± 0.10 |
Alcohol |
pKa2 |
9.48 ± 0.38 |
Secondary amine |
The secondary amine group has a pKa of 9.48 so it is expected it will be ionised under environmentally relevant conditions.
The alcohol is of no relevance with a pKa estimated to be >14.
Based on the structure of the substance and estimated pKa values, it is expected these results would be confirmed experimentally.
Description of key information
The pKa for the substance was reported as 9.48 (Harlan, 2009).
Key value for chemical safety assessment
- pKa at 20°C:
- 9.48
Additional information
The secondary amine group has a pKa of 9.48 so it is expected it will be ionised under environmentally relevant conditions.
The alcohol is of no relevance with a pKa estimated to be >14.
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