Registration Dossier
Registration Dossier
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EC number: 812-962-6 | CAS number: 34354-88-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- For a detailed justification please refer to the attached justification.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation using EPISUITE v4.11 software and the KOWWIN model. Identifier used for input for the estimation are SMILES and melting point: 124 °C.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ceramide III
- IUPAC Name:
- Ceramide III
- Details on test material:
- Smiles code: OC[C@H](NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 12.01
- Temp.:
- 25 °C
- Remarks on result:
- other: result from QSAR
Applicant's summary and conclusion
- Conclusions:
- The LogKow of the test substance is 12.01 according to QSAR prediction.
- Executive summary:
Using QSAR estimation with EPISUITE v4.11 software and the KOWWIN v1.68 model, the LogKow of Ceramide III was calculated to be 12.01.
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