Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Study period:
- 08 January 2009 to 26 February 2009
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Deviations:
- yes
- Remarks:
- No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981.
- Principles of method if other than guideline:
- No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the following reason:
• All of the dissociation constants were anticipated to be outside of the practical pH range.
Therefore, estimates were obtained using ACD/I-Lab Web Service (ACD/pKa 8.03), computer based estimation software. - GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of inspection: 19 August 2008; Date of signature: 04 March 2009
Test material
- Details on test material:
- Sponsor's identification : H-MI ammonium salt
Description : dark red solid
Batch number : MB-1
Date received : 04 December 2008
Storage conditions : room temperature in the dark
Constituent 1
Results and discussion
Any other information on results incl. tables
Using the software, the following was obtained:
Dissociation Constant |
Result |
Functional Group |
pKa1 |
-0.98±0.18 |
Sulphonic acid |
pKa2 |
-1.17±0.50 |
Sulphonic acid |
pKa3 |
-1.84±0.40 |
Tertiary amine |
pKa4 |
-9.79±0.40 |
Secondary amine |
Applicant's summary and conclusion
- Conclusions:
- No experimental testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the following reason:
• All of the dissociation constants were anticipated to be outside of the practical pH range.
Therefore, estimates were obtained using ACD/I-Lab Web Service (ACD/pKa 8.03), computer based estimation software.
Using the software, the results in the table below were obtained. - Executive summary:
No experimented testing was considered possible using Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981.
Therefore, estimates were obtained using ACD/I-Lab Web Service (ACD/pKa 8.03), computer based estimation software.
Using the software, the following results were obtained:
Dissociation Constant
Result
Functional Group
pKa1
Using the software, the following was obtained-0.98±0.18
Sulphonic acid
pKa2
-1.17±0.50
Sulphonic acid
pKa3
-1.84±0.40
Tertiary amine
pKa4
-9.79±0.40
Secondary amine
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