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Administrative data

Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: according to guideline OECD 112

Data source

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

Materials and methods

Test guidelineopen allclose all
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 112 (Dissociation Constants in Water)
Deviations:
yes
Remarks:
QSAR calculation; The test substance does not have any acidic or basic groups and therefore no pKa value.
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7370 (Dissociation constants in water)
Principles of method if other than guideline:
QSAR; The test substance does not have any acidic or basic groups and therefore no pKa value
GLP compliance:
yes

Test material

Constituent 1
Chemical structure
Reference substance name:
Dibutyl fumarate
EC Number:
203-327-9
EC Name:
Dibutyl fumarate
Cas Number:
105-75-9
Molecular formula:
C12H20O4
IUPAC Name:
dibutyl but-2-enedioate
Test material form:
gas under pressure: refrigerated liquefied gas
Details on test material:
Identification Fumaric acid di-n-butyl ester Molecular formulaC12H20O4Molecular weight228.29CAS Number105-75-9DescriptionClear colourless liquidBatchLEDB2B7021Purity/Composition99.5%Test substance storageIn refrigerator (2-8°C) in the darkStability under storage conditionsStableExpiry date31 July 2014 (Retest date)

Results and discussion

Dissociating properties:
not determined

Applicant's summary and conclusion

Conclusions:
The test substance does not have any acidic or basic groups and therefore no pKa value.
Executive summary:

As a preliminary test, the pKavalues of the test substance were calculatedusing thePerrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International).These calculations showed that the test substance does not haveany acidic and basic groups and therefore also no pKavalues.

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