Registration Dossier
Registration Dossier
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EC number: 700-464-0 | CAS number: 99591-74-9
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The QSARS were run to have an indication of the behaviour of the substance in the environment. It was not the intention to calculate the precise dissociation constants. The QSARs could only be run on the neutralized form of the hydrolysis product of the substance.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: prediction of pKa via QSAR
- Title:
- PALLAS v3.0, CompuDrug International, USA
- Author:
- CompuDrug International, USA
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- GLP compliance:
- no
Test material
- Reference substance name:
- Methanedisulphonic acid
- EC Number:
- 207-966-4
- EC Name:
- Methanedisulphonic acid
- Cas Number:
- 503-40-2
- Molecular formula:
- CH4O6S2
- IUPAC Name:
- methanedisulphonic acid
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- -1.81
- No.:
- #2
- pKa:
- -1.21
Applicant's summary and conclusion
- Conclusions:
- Although the pKa predictions of MDSA are just estimations, they give an indication that the substance will be present in environmental relevant pH ranges (pH 2-10) only in the ionized form.
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