Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida Bombicola

Boiling point

Administrative data

Endpoint:

boiling 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.

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2022

Report date:

2022

Materials and methods

Test guideline

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 (September 2010)
- 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

Test material

Test material information

Constituent 1

Reference substance name:

17-([2’O-β-D-glucopyranosyl-β-D-glucopyranosyl]-oxy)-C18 fatty acids, unsatd.-1,4’’-lactone, 6’,6’’-diacetate

IUPAC Name:

17-([2’O-β-D-glucopyranosyl-β-D-glucopyranosyl]-oxy)-C18 fatty acids, unsatd.-1,4’’-lactone, 6’,6’’-diacetate

Test material form:

solid

Results and discussion

Boiling point

Boiling point 1

Key result

Boiling pt.:

ca. 832 °C

Atm. press.:

ca. 101 325 Pa

Boiling point 2

Boiling pt.:

ca. 829 °C

Atm. press.:

ca. 101 325 Pa

Boiling point 3

Boiling pt.:

ca. 840 °C

Atm. press.:

ca. 101 325 Pa

Any other information on results incl. tables

Calculated boiling point 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]

Applicant's summary and conclusion

Conclusions:

The boiling 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 test substance "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida" is a UVCB substance. The boiling point of the main constituents of the substance was calculated using the software EPI Suite V4.1, MPBPVP v1.43. 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 boiling 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 832 °C.