Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 941-810-2 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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)
WSKOW v1.41 (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: WSKOW v1.41 (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 WSKOW Program, Version 1.41, Syracuse Research Corporation
- Key result
- Water solubility:
- ca. 0.56 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: main components, weighted portions
- Key result
- Water solubility:
- ca. 0.383 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: SL-lactone
- Key result
- Water solubility:
- ca. 1.156 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: SL-acid
- Conclusions:
- The water solubility was calculated using the software EPISuite (US EPA, WSKOW v1.41 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 water solubility of the main constituents of the substance was calculated using the software EPI Suite V4.1, WSKOW v1.41. 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 water solubility was calculated using the software EPISuite (US EPA, WSKOW v1.41 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 water solubility is 0.56 mg/L.
Reference
Calculated water solubility 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] |
Description of key information
The test substance "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida" is a UVCB substance. The water solubility of the main constituents of the substance was calculated using the software EPI Suite V4.1, WSKOW v1.41. 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 water solubility was calculated using the software EPISuite (US EPA, WSKOW v1.41 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 water solubility is 0.56 mg/L.
Key value for chemical safety assessment
- Water solubility:
- 0.56 mg/L
- at the temperature of:
- 20 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
