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Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
melting point/freezing point
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)
MPBPWIN v1.43 (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: MPBPWIN v1.43 (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 MPBPWIN Program, Version 1.43, Syracuse Research Corporation
Key result
Melting / freezing pt.:
ca. 350 °C
Remarks on result:
other: SL-lactone
Key result
Melting / freezing pt.:
ca. 350 °C
Remarks on result:
other: SL-acid

Calculated melting points 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 melting point was calculated using the software EPISuite (US EPA, MPBPWIN v1.43 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 melting point was calculated using the software EPISuite (US EPA, MPBPWIN v1.43 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 value is ca. 350 °C (weighted melting point).

Description of key information

The melting point was calculated using the software EPISuite (US EPA, MPBPWIN v1.43 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 value is ca. 350 °C (weighted Melting point).

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
350 °C

Additional information

The substance is a complex mixture of variable composition. The melting point was calculated using the software EPISuite (US EPA) for the main sophorolipid constituents
(SL-acid and SL-lactone). An average main value considering the present portions of the two forms were calculated.


The SL-Oligomers fraction, and the small amounts of free fatty acids, Glucose, Glycerol etc. are not expected to have a significant influence on the calculated physical chemical endpoints.