Registration Dossier
Registration Dossier
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EC number: 606-744-8 | CAS number: 213464-77-8
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Remarks:
- pKa is not determinable Woolley, Mullee (2002h) IIA 02/17
- Type of information:
- other:
- Adequacy of study:
- other information
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other:
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- GLP compliance:
- no
- Specific details on test material used for the study:
- IR5878 Analytical standard
99.65% pure
Batch number G 032/02 - Dissociating properties:
- not determined
- Remarks on result:
- not determinable
- Conclusions:
- pKa is not determinable for the following reasons:
1. The test material has been rpedicted to have five dissociation constants of which at least 4 overlap each other in terms of percentage ionisation. The test methods described in the OECD guideline are not suited to test materials containing overlapping dissociation constants.
2. The test material has a complex chemical structure in terms of dissociation constant measurement.
3. Due to the overlapping dissociation constants obtaining completely ionised and unionised forms of the test material would be impossible.
4. The test material becomes increasingly less soluble in water as pH is lowered.
5. The test material undergoes degradation (hydrolysis) at neutral through to acidic pHs.
Therefore using Advanced Chemistry Development Inc Web Service estimates of the dissociation constants of the test material were obtained. The dissociation constants predicted are shown below:
1. 11.53+/- 0.7
2. 9.57 +/- 0.5
3. 3.52 +/- 0.4 and -3.39 +/- 0.7
4. 0.73 +/- 0.50
5. -1.37 +/- 0.70 - Executive summary:
pKa is not determinable for the following reasons:
1. The test material has been rpedicted to have five dissociation constants of which at least 4 overlap each other in terms of percentage ionisation. The test methods described in the OECD guideline are not suited to test materials containing overlapping dissociation constants.
2. The test material has a complex chemical structure in terms of dissociation constant measurement.
3. Due to the overlapping dissociation constants obtaining completely ionised and unionised forms of the test material would be impossible.
4. The test material becomes increasingly less soluble in water as pH is lowered.
5. The test material undergoes degradation (hydrolysis) at neutral through to acidic pHs.
Therefore using Advanced Chemistry Development Inc Web Service estimates of the dissociation constants of the test material were obtained. The dissociation constants predicted are shown below :
1. 11.53+/- 0.7
2. 9.57 +/- 0.5
3. 3.52 +/- 0.4 and -3.39 +/- 0.7
4. 0.73 +/- 0.50
5. -1.37 +/- 0.70
Reference
Description of key information
Dissociation constant pKa is not determinable due to methodological reasons.
Therefore using Advanced Chemistry Development Inc Web Service estimates of the dissociation constants of the test material were obtained. The dissociation constants predicted are shown below :
1. 11.53+/- 0.7
2. 9.57 +/- 0.5
3. 3.52 +/- 0.4 and -3.39 +/- 0.7
4. 0.73 +/- 0.50
5. -1.37 +/- 0.70
Key value for chemical safety assessment
Additional information
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