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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octano l-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite K OWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of comp ounds with experimental logP values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had pr oblems with the provided molecule structure. The final dataset has 9,961 compounds.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
SMILES
Sucrose monolaurate: O1C(CO)C(O)C(O)C(O)C1OC2(COC(=O)CCCCCCCCCCC)C(O)C(O)C(CO)O2
Sucrose dilaurate: O1C(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(O)C1OC2(CO)C(O)C(OC(=O)CCCCCCCCCCC)C
Sucrose trilaurate: O1C(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(O)C1OC2(CO)C(O)C(OC(=O)CCCCCCCCCCC)C(COC(=O)CCCCCCCCCCC)O2
Remarks on result:
other: See results below

Sucrose monolaurate: 8.33 x 10 -20 Pa

Sucrose dilaurate: 2.8 x 10 -24 Pa

Sucrose trilaurate: 1.07 x 10 -28 Pa

Conclusions:
The vapor pressure ranged from 1.07 x 10^-28 to 8.33 x 10^-20 Pa.
Executive summary:

The vapor pressure was modeled using the program MPVPWin v1.43. Since the substance is a UVCB, three representative structures were modeled: a sucrose monolaurate, a sucrose dilaurate, and a sucrose trilaurate. The results ranged from 1.07 x 10 -28 to 8.33 x 10^-20 Pa.

Description of key information

The vapor pressure was modeled using the program MPVPWin v1.43. Since the substance is a UVCB, three representative structures were modeled: a sucrose monolaurate, a sucrose dilaurate, and a sucrose trilaurate. The results ranged from 1.07 x 10-28to 8.33 x 10^-20Pa.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
20 °C

Additional information