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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:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE
EPISUITE v4.1
2. MODEL (incl. version number)
KOWWIN v1.68 (May 2022)
3. SMILES: for details on the SMILES notations that have been used for QSAR, please see the attached justification or section "any other information on results incl. tables"
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.
5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.
6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Software tool(s) used including version: The Estimation Programs Interface (EPI) SuiteTM v4.1
- Model(s) used: KOWWIN v1.68 _May 2022 (May 2022)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR prediction KOWWIN Program, Version 1.68, Syracuse Research Corporation
Key result
Type:
log Pow
Partition coefficient:
ca. 2.98
Remarks on result:
other: main components, weighted portions
Key result
Type:
log Pow
Partition coefficient:
ca. 3.04
Remarks on result:
other: SL-lactone
Key result
Type:
log Pow
Partition coefficient:
ca. 2.8
Remarks on result:
other: SL-acid

Calculated partition coefficients for main constituents of the substance:


















Constituent (short name)



SMILES notation



SL acid, C18'



[H][C@]([C@@]([H])(CO)O[C@@]([H])(OC(C)CCCCCC/C=C\CCCCCCCC(O)=O)[C@@]1(O[C@@]([H])([C@](O)2[H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H]



SL lactone, C18'



[H][C@]([C@@]([H])(CO)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O


[C@]([H])(CO)[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCC(C)O1)=O)[C@@]3


(O)[H])[H])(O)[C@@]2(O)[H]


Conclusions:
The partition coefficient was calculated using the software EPISuite (US EPA, KOWWIN v1.68 software) for the main sophorolipid constituents (SL-acid and SL-lactone). An average value considering the present portions of the two main constituents/forms were calculated.
Executive summary:

The test substance "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida" is a UVCB substance. The partition coefficient of the main constituents of the substance was calculated using the software EPI Suite V4.1, KOWWIN v1.68. The moelcular weight of the test substance lies within the range of molecular weights obtained from the training sets. Thus, the prediction is considered to be reliable.


The partition coefficient was calculated using the software EPISuite (US EPA, KOWWIN v1.68 software) for the main sophorolipid constituents (SL-acid and SL-lactone). An average value considering the present portions of the two main constituents/forms were calculated. The calculated log Kow is 2.98.

Description of key information

Calculated from cmc and solubility in n-octanol as a worst case assumption.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.98

Additional information

The test substance "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida" is a UVCB substance. The partition coefficient of the main constituents of the substance was calculated using the software EPI Suite V4.1, KOWWIN v1.68. The moelcular weight of the test substance lies within the range of molecular weights obtained from the training sets. Thus, the prediction is considered to be reliable.


The partition coefficient was calculated using the software EPISuite (US EPA, KOWWIN v1.68 software) for the main sophorolipid constituents (SL-acid and SL-lactone). An average value considering the present portions of the two main constituents/forms were calculated. The calculated log Kow is 2.98.