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EC number: 855-895-8 | CAS number: 212908-67-3
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:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation using ACD/Percepta 14.3.0 (Build 3044). Identifier used for input for the estimation is SMILES.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]benzamide
- EC Number:
- 855-895-8
- Cas Number:
- 212908-67-3
- Molecular formula:
- C27H47NO5
- IUPAC Name:
- 2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]benzamide
- Details on test material:
- SMILES: O=C(N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)C1=CC=CC=C1O
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 6.64
- Temp.:
- 25 °C
- Remarks on result:
- other: result from QSAR, logP Consensus
- Details on results:
- Partition coefficient (logP):
- logP Classic 7.40 ± 0.70
- logP GALAS 6.02
- logP Consensus 6.64
I 6.64
The logP can be accurately calculated only for uncharged substances. If the chemical compound
contains one or more ionogenic groups (i.e. functional groups, which can easily form ions), it
may exist as a mixture of different ionic forms. The composition of this mixture depends
strongly on pH.
In such cases, the apparent partition coefficient D for dissociative systems (or logD) gives a more
appropriate description of complex partitioning equilibria.
Therefore, the logD is calculated:
- logD 6.64 (pH 1.7)
- logD 6.64 (pH 4.6)
- logD 6.63 (pH 6.5)
- logD 6.58 (pH 7.4)
- logD 6.45 (pH 8.0)
- logD 4.04 (pH 11.0)
Applicant's summary and conclusion
- Conclusions:
- The Log Pow of the test substance is 6.64 according to QSAR prediction.
- Executive summary:
Using QSAR estimation with ACD/Percepta 14.3.0 (Build 3044), the Log Pow of Phytosphingosine SLC was calculated to be 6.64.
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