Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: QSAR. Log Kow QSARs are considered reliable for small organic molecules with none other than C, H, and O atoms. Moreover, estimate is in line with measured aqueous solubility.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2010

Materials and methods

Principles of method if other than guideline:
EPI Suite
GLP compliance:
not specified
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(3S-cis)-3,6-dimethyl-1,4-dioxane-2,5-dione
EC Number:
224-832-0
EC Name:
(3S-cis)-3,6-dimethyl-1,4-dioxane-2,5-dione
Cas Number:
4511-42-6
Molecular formula:
C6H8O4
IUPAC Name:
3,6-dimethyl-1,4-dioxane-2,5-dione

Study design

Analytical method:
other: QSAR selected by EPI Suite

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.65
Temp.:
20 °C
Remarks on result:
other: Note that this is estimated partition coefficient; estimate is valid at room temperature.

Applicant's summary and conclusion

Executive summary:

Vapour pressure is 0.28 pa @ 25°C; note that this is supposed to be the vapour pressure of the solid. The (hypothetical) vapour pressure of the supercooled liquid at 25°C is 1.4 Pa.