Registration Dossier

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:
2010
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. certificate)
Remarks:
2009-08-17
Type of method:
other: calculation
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
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

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.