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EC number: 955-731-6 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2022-06-07
- Reliability:
- 2 (reliable with restrictions)
- Principles of method if other than guideline:
- Prediction using the EPIWIN v4.1 software with the MPBPWIN V1.43 module.
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- For the calculation, only the protonated form of the main constituent was used.
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: The vapour pressure for the substance was estimated as 6.58^-27 mmHg, which is practically 0.
- Conclusions:
- Using the EPIWIN V4.1_MPBPWIN V1.43 software, the vapour pressure of the main component was calculated as 6.58^-27 mmHg.
- Executive summary:
The test item is a UVCB substance. The vapour pressure of the non-acetylated, oleic linear sophorolipid was calculated using the software EPI Suite V4.11, MPBPVP v1.43 ( Modified Grain Method).
The molecular weight is the main dose descriptor. The molecular 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.
Using the EPIWIN V4.1_MPBPWIN V1.43 software, the vapour pressure of the main component was calculated as 6.58^-27 mmHg.
- Endpoint:
- vapour pressure
- 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 v4.11
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
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 (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
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: highest vapour pressure obtained by QSAR
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: average vapour pressure obtained by QSAR using all SMILES notifications
- Conclusions:
- The highest vapour pressure for the test item is 1.1E-17 Pa, based as predicted for the constituents by QSAR, EPISuite TM MPBPWIN v1.43 software.
- Executive summary:
The test item is a UVCB substance. The vapour pressure of each conceivable active constituent of the substance was calculated using the software EPI Suite V4.11, MPBPVP v1.43. The type of constituents in are similar between "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida”, independent of the degree of hydrolysis.
The software uses three separate methods for vapour pressure prediction. The molecular weight is the main dose descriptor. The molecular 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 highest calculated vapour pressure of 1.1E-17 Pa at 25 °C (Mackay method). was taken as wors case representative for the substance.
Referenceopen allclose all
Calculated vapour pressure for individual constituents of the substance (Mackay method)
| Constituent (short name) | SMILES notation | Vapour pressure at 25 °C (Pa) |
| 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] | 3,91E-18 |
| SL acid, C18', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)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] | 2,67E-18 |
| SL acid, C18', 6''-acetate | [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])(COC(C)=O)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H] | 2,67E-18 |
| SL acid, C18', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)CCCCCC/C=C\CCCCCCCC(O)=O)[C@@]1(O[C@@]([H])([C@](O)2[H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H] | 5,36E-18 |
| SL acid, C18'' | [H][C@]([C@@]([H])(CO)O[C@@]([H])(OC(C)CCC/C=C/C/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] | 3,10E-18 |
| SL acid, C18'', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)CCC/C=C/C/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] | 2,12E-18 |
| SL acid, C18'', 6''-acetate | [H][C@]([C@@]([H])(CO)O[C@@]([H])(OC(C)CCC/C=C/C/C=C\CCCCCCCC(O)=O)[C@@]1(O[C@@]([H])([C@](O)2[H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H] | 2,12E-18 |
| SL acid, C18'', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)CCC/C=C/C/C=C\CCCCCCCC(O)=O)[C@@]1(O[C@@]([H])([C@](O)2[H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H] | 4,26E-18 |
| SL acid, C18''' | [H][C@]([C@@]([H])(CO)O[C@@]([H])(OC(C)/C=C/C/C=C/C/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] | 2,47E-18 |
| SL acid, C18''', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)/C=C/C/C=C/C/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] | 1,68E-18 |
| SL acid, C18''', 6''-acetate | [H][C@](O)([C@]1([H])O)[C@@](CO)(O[C@@](OC(/C=C/C/C=C/C/C=C\CCCCCCCC(O)=O)C)([C@]1([H])O[C@@]([C@]2([H])O)(O[C@](COC(C)=O)([C@@](O)([C@]2([H])O)[H])[H])[H])[H])[H] | 1,68E-18 |
| SL acid, C18''', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@@]([H])(OC(C)/C=C/C/C=C/C/C=C\CCCCCCCC(O)=O)[C@@]1(O[C@@]([H])([C@](O)2[H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@@]2(O)[H])[H])(O)[C@@]1(O)[H] | 3,38E-18 |
| 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] | 8,05E-18 |
| SL lactone, C18', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)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] | 5,50E-18 |
| SL lactone, C18', 6''-acetate | [H][C@]([C@@]([H])(CO)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 5,50E-18 |
| SL lactone, C18', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\CCCCCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 1,10E-17 |
| 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\C/C=C/CCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 7,30E-18 |
| SL lactone, C18'', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(CO)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/CCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 4,99E-18 |
| SL lactone, C18'', 6''-acetate | [H][C@]([C@@]([H])(CO)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/CCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 4,99E-18 |
| SL lactone, C18'', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/CCCC(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 1,00E-17 |
| 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\C/C=C/C/C=C/C(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 6,62E-18 |
| SL lactone, C18''', 6'-acetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(CO)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/C/C=C/C(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 4,53E-18 |
| SL lactone, C18''', 6''-acetate | [H][C@]([C@@]([H])(CO)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/C/C=C/C(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 4,53E-18 |
| SL lactone, C18''', 6', 6''-diacetate | [H][C@]([C@@]([H])(COC(C)=O)O[C@]1([H])[C@@]2(O[C@@]([H])([C@](O)3[H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(CCCCCCC/C=C\C/C=C/C/C=C/C(C)O1)=O)[C@@]3(O)[H])[H])(O)[C@@]2(O)[H] | 9,07E-18 |
Description of key information
The vapour pressure of conceivable active constituent of the substance was calculated using the software EPI Suite V4.11, MPBPVP v1.43. The highest (worst case) vapour pressure obtained was taken as representative for the substance. The value is 1.1E-17 Pa at 25 °C (Mackay method).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The test substance is a UVCB substance in water. Determination of the vapour pressure of the substance by employing experimental methods is scientifically not justified. The vapour pressure of conceivable active constituent of the substance was calculated using the software EPI Suite V4.11, MPBPVP v1.43. The software uses three separate methods for vapour pressure prediction. The molecular weight is the main dose descriptor. The molecular 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 highest vapour pressure obtained was taken as representative for the substance. The value is 1.1E-17 Pa at 25 °C (Mackay method).
This information is generated on various UVCB compounds that are present in the hydrolized and partially hydrolized SLP.
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.
