Registration Dossier
Registration Dossier
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EC number: 457-660-1 | CAS number: 104797-47-9
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: A recognised calculation method was used.
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
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:
- The dissociation constant of the test substance was estimated by an atom/fragment contribution method using the software PALLAS© Version 3.1.2.4, pKa Prediction Module 5.1 (CompuDrug International Inc., San Francisco, USA). The pKa for the test substance are 2.3 and 3.1 ( basic groups).
- GLP compliance:
- yes
Test material
- Reference substance name:
- -
- EC Number:
- 457-660-1
- EC Name:
- -
- Cas Number:
- 104797-47-9
- Molecular formula:
- C14H10N4O3S3 (Hill formula) C14H10N4O3S3 (CAS Formula)
- IUPAC Name:
- (Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino acetate
Constituent 1
Results and discussion
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 2.3
- No.:
- #2
- pKa:
- 3.1
Applicant's summary and conclusion
- Conclusions:
- The 2 pKa for the test substance are 2.3 and 3.1 ( basic groups).
- Executive summary:
The dissociation constant of the test substance was estimated by an atom/fragment contribution method using the software PALLAS© Version 3.1.2.4, pKa Prediction Module 5.1.
The 2 pKa for the test substance are 2.3 and 3.1 ( basic groups).
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