Registration Dossier
Registration Dossier
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EC number: 219-948-3 | CAS number: 2580-77-0
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- computer-based estimation software, ACD/1-Lab Web Service, ACD/pKa 8.03
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Qualifier:
- no guideline followed
- Version / remarks:
- computer based estimation
- Principles of method if other than guideline:
- Testing was not possible according to Method 112 of the OECD guidelines for Testing of chemicals, 12 May 1981 due to the absence of any dissociating functional groups within the pH range of the test methods. Therefore, an estimate of the possible dissociation constants in the test material was obtained by computer-based estimation software, ACD/1-Lab Web Service, ACD/pKa 8.03.
- Specific details on test material used for the study:
- Sponsor's identification: BHES-100X
Description: white solid block
Batch number: 5K0718-CC
Date received: 27 January 2006
Storage conditions: room temperature, in the dark, over silica gel - Dissociating properties:
- no
- No.:
- #1
- pKa:
- 14.06
- Remarks on result:
- other: computer estimate
- No.:
- #2
- pKa:
- 13.35
- Remarks on result:
- other: computer estimate
Reference
Description of key information
The dissociation constants of the test material have been estimated using computer-based estimation software, ACD/1-Lab Web Service, ACD/pKa 8.03
Key value for chemical safety assessment
- pKa at 20°C:
- 13.7
Additional information
A mean of the two estimate pKa values was calculated
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