Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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: secondary source
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR estimation using ACD/Percepta 14.2.0 (Build 2977). Identifier used for input for the estimation is SMILES.
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

1
Reference substance name:
Ceramide VI
IUPAC Name:
Ceramide VI
Details on test material:
SMILES: O[C@@H]([C@@H](O)[C@@H](NC(C(CCCCCCCCCCCCCCCC)O)=O)CO)CCCCCCCCCCCCCC

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 ACD/Percepta 14.2.0 (Build 2977), the LogKow of Ceramide III was calculated to be 12.01.