Registration Dossier
Registration Dossier
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EC number: 923-908-7 | CAS number: 1187204-08-5
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- from 2010-02-19 to 2010-05-11
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP study, OECD GUIDELINE
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Deviations:
- no
- Principles of method if other than guideline:
- Using EPI Suite KOWWINTM software
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- 2009-08-17
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- LCE 10027
- IUPAC Name:
- LCE 10027
- Details on test material:
- Identification: LCe 10027
Batch: T92235
Supplier: SEPPIC
Appearence: beige pearls
Date of receipt: 2010-03-15
Storage: in darkness at room temperature
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 7.7
Any other information on results incl. tables
| Substances contained in LCE10027 | % in LCE10027 | Value of log Pow |
| Dodecanol (C12) | <0.5 | 4.8 |
| Tetradecanol (C14) | about 1.5 | 5.8 |
| Hexadecanol (C16) | about 30 | 6.7 |
| Octadecanol (C18) | about 34 | 7.7 |
| Dodecylmonoglucoside (C12) | about 7.0 | 2.9 |
| Tetradecylmonoglucoside (C14) | about 2.5 | 3.9 |
| Hexadecylmonoglucoside (C16) | about 9.0 | 4.9 |
| Octadecylmonoglucoside (C18) | about 8.5 | 5.8 |
Applicant's summary and conclusion
- Conclusions:
- The log P of LCE10027 is defined as the highest value of the log P of the substances present in the test item.
Therefore, the log P of LCE10027 is equal to 7.7. - Executive summary:
1. Objective of the study
The objective of the study was to determine the partition coefficient of LCE10027 by calculation.
2. Principle
The partition coefficient (Pow) therefore is the quotient of two concentrations and is usually given in the form of its logarithm to base 10 (log Pow). The methods given in the Commission Directive 92/69/EEC, Commission Regulation (EC) No. 440/2008 – EC A8 Method (2008) are not usable when the substance shows tension-active properties which is presumably the case for LCE10027.
The partition coefficient can then be obtained by calculation. The obtained value is a trend of the value of the partition coefficient.
3. Calculation procedure
In the absence of an internationally recognised calculation method for the calculation of the partition coefficient, the work will be conducted according to our standard operating procedure.
The partition coefficient of LCE10027 was calculated using EPI Suite KOWWINTM software. EPI Suite is a non web connected software. Therefore, the use of this software is totally confidential.
Once the software installed, the structures of the substances contained in the test item were designed under their SMILES configurations.
A coefficient of the different SMILES fragment is calculated and the software returns the log P.
Note: The solfware gives the log P as a log Kow.
4. Results
Substances contained in LCE10027 % in LCE10027 Value of log Pow Dodecanol (C12) <0.5 4.8 Tetradecanol (C14) about 1.5 5.8 Hexadecanol (C16) about 30 6.7 Octadecanol (C18) about 34 7.7 Dodecylmonoglucoside (C12) about 7.0 2.9 Tetradecylmonoglucoside (C14) about 2.5 3.9 Hexadecylmonoglucoside (C16) about 9.0 4.9 Octadecylmonoglucoside (C18) about 8.5 5.8 The log P of LCE10027 is defined as the highest value of the log P of the substances present in the test item.
Therefore, the log P of LCE10027 is equal to 7.7.
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