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Vapour pressure

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Reference
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

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
Conclusions:
The highest vapour pressure as predicted by QSAR, EPISuite TM MPBPWIN v1.43 software, is 1.1E-17 Pa.
Executive summary:

The test substance "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida, partially hydrolysed" is a UVCB substance. Thus, determination of the vapour pressure of the substance by employing experimental methods is scientifically not justified. Therefore the vapour pressure of each 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. However, the molecular weight is the main dose descriptor. 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 highest vapour pressure obtained was taken as representative for the substance. The value is 1.1E-17 Pa at 25 °C (Mackay method).

Description of key information

The value as estimated by QSAR 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 "Sophorolipids: fermentation products of glucose and fatty acids, C18 (unsaturated), glycerol esters with yeast Candida, partially hydrolysed" is a UVCB substance.Thus, determination of the vapour pressure of the substance by employing experimental methods is scientifically not justified. Therefore the vapour pressure of each 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. However, the molecular weight is the main dose descriptor. 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 highest vapour pressure obtained was taken as representative for the substance. The value is 1.1E-17 Pa at 25 °C (Mackay method).