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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Oct. 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: approved QSAR method (Episuite 4.10)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2013
Report date:
2010

Materials and methods

Principles of method if other than guideline:
Shikimic acid is melting at 183 °C followed by decompositon. The direct determination of the vapour pressure of the solid at 25 °C would be very difficult as the sensitivity of the normally available measurement methods would not be enough. Therefore a calculation method was chosen which was validated by the determined melting and boiling point.
Within Episuite the tool MPBPWIN v1.43 was used to calculate the vapour pressure at 25°C with the Modified Grain Method based on the measured melting point and the estimated boiling point.
GLP compliance:
no
Type of method:
other: calculation with Epi Suite 4.10

Test material

Constituent 1
Chemical structure
Reference substance name:
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid
EC Number:
205-334-2
EC Name:
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid
Cas Number:
138-59-0
Molecular formula:
C7H10O5
IUPAC Name:
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid

Results and discussion

Vapour pressure
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa

Any other information on results incl. tables

The calculated vapour pressure at 25 °C is: 7.23 · 10-7 Pa (according to Grain (modified)) for Shikimic acid. This is below the lowest experimentally measurable value.

Applicant's summary and conclusion

Conclusions:
The calculated vapour pressure at 25 °C is: 7.23 · 10-7 Pa (according to Grain (modified)) for Shikimic acid. This is below the lowest experimentally measurable value.
Executive summary:

Vapour pressure was calculated with Episuite 4.1, MPBPWIN v1.43. The calculated vapour pressure at 25 °C is: 7.23 · 10-7 Pa (according to Grain (modified)) for Shikimic acid. This is below the lowest experimentally measurable value.