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Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
weight of evidence
Justification for type of information:
REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The hypothesis for this analogue approach is that target and source substances, being different compounds, have similar physico-chemical properties based on structural similarity with common functional groups; a quaternized ethanolamine moiety, one to three ester groups with a typical UVCB distribution with long-chain fatty acids of natural origin.
Furthermore identical precursors (triethanolamine, long-chain fatty acids, dimethyl sulphate) are used for manufacturing. Therefore common breakdown products via physical and biological processes, which result in structurally similar chemicals, are evident.
For further information refer to general justification for read-across attached to chapter 13 of this IUCLID file.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
See general justification for read-across attached to chapter 13 of this IUCLID file.

3. ANALOGUE APPROACH JUSTIFICATION
See general justification for read-across attached to chapter 13 of this IUCLID file.

4. DATA MATRIX
See general justification for read-across attached to chapter 13 of this IUCLID file.
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across: supporting information
Key result
Type:
log Pow
Partition coefficient:
-0.46
Remarks on result:
other: no information on temperature and pH available
Details on results:
Log Kow values obtained from a calculation of the n-octanol/water-partition coefficient (log Kow) using theSoftware ACD/Labs12. for the most lipophilic Mono- and Diesterquat species (C18 chain-length, saturated) and log Kow estimation for Methyltriethanolammonium Methosulfate using KOWWIN v1.68 were used as input parameters for calculation of a weighted mean log Kow for Fatty acids, C18 unsatd., mono and diester with triethanolamine , di-Me sulfate-quaternized.

The log Kow was calculated to be – 0.46
For details on calculation please refer to the attached document.
Conclusions:
Log Kow values obtained from a calculation of the n-octanol/water-partition coefficient (log Kow) using theSoftware ACD/Labs12. for the most lipophilic Mono- and Diesterquat species (C18 chain-length, saturated) and log Kow estimation for Methyltriethanolammonium Methosulfate using KOWWIN v1.68 were used as input parameters for calculation of a weighted mean log Kow for Fatty acids, C18 unsatd., mono and diester with triethanolamine , di-Me sulfate-quaternized.

The log Kow was calculated to be – 0.46

Description of key information

Log Kow values obtained from a calculation of the n-octanol/water-partition coefficient (log Kow) using theSoftware ACD/Labs12. for the most lipophilic Mono- and Diesterquat species (C18 chain-length, saturated) and log Kow estimation for Methyltriethanolammonium Methosulfate using KOWWIN v1.68 were used as input parameters for calculation of a weighted mean log Kow for Fatty acids, C18 unsatd., mono and diester with triethanolamine , di-Me sulfate-quaternized.

The log Kow was calculated to be – 0.46

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.46

Additional information