Registration Dossier

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

Reference
Name:
Unnamed
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.