Registration Dossier
Registration Dossier
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EC number: 259-018-4 | CAS number: 54182-58-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Data source
Reference
- Reference Type:
- publication
- Title:
- EPI Suite on OECD TOOLBOX 4.2
- Year:
- 2 018
- Bibliographic source:
- KOWWIN on EPI Suite
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation method log Kow (EPISUITE) on OECD TOOLBOX 4.2
US EPA. 2018. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
Test material
- Reference substance name:
- Sucralfate
- EC Number:
- 259-018-4
- EC Name:
- Sucralfate
- Cas Number:
- 54182-58-0
- Molecular formula:
- C12H54Al16O75S8
- IUPAC Name:
- [({[(2R,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R)-3,4-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-2,5-bis[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxolan-2-yl]oxy}-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxan-3-yl]oxy}sulfonyl)oxy]alumanediol
- Test material form:
- other: SMILES: O[Al](O)OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O[Al](O)O)OC(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C1OS(=O)(=O)O[Al](O)O
Constituent 1
- Specific details on test material used for the study:
- SMILES: O[Al](O)OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O[Al](O)O)OC(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C2OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C(OS(=O)(=O)O[Al](O)O)C1OS(=O)(=O)O[Al](O)O
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.46
- Temp.:
- 25 °C
- pH:
- ca. 7
Any other information on results incl. tables
EPISUITE Predicted log Kow is 1.46
Applicant's summary and conclusion
- Conclusions:
- Predicted log Kow is 1.46
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