Registration Dossier
Registration Dossier
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EC number: 254-751-6 | CAS number: 40018-26-6
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2004-07-02 to 2004-11-25
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version: ACD/I-Lab Web service
- Model(s) used: ACD/pKa 8.02
- Model description: n.a. - GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- 1,4-dithiane-2,5-diol
- EC Number:
- 254-751-6
- EC Name:
- 1,4-dithiane-2,5-diol
- Cas Number:
- 40018-26-6
- Molecular formula:
- C4H8O2S2
- IUPAC Name:
- 1,4-dithiane-2,5-diol
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 12
- Remarks on result:
- other: 1st acidic pKa: 12.0 ± 0.4
- No.:
- #2
- pKa:
- 13.1
- Remarks on result:
- other: 2nd acidic pKa: 13.1 ± 0.4
Applicant's summary and conclusion
- Conclusions:
- The dissociation constants have been estimated to be 12.0 ± 0.4 and 13.1 ± 0.4 (both acidic) using specialist computer software.
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