Registration Dossier

Physical & Chemical properties

Dissociation constant

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Administrative data

Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculated by SPARC, a program sanctioned by the U.S. Environmental Protection Agency

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2013
Report date:
2013

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculated by a validated structure-activity program
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Triethyl citrate
EC Number:
201-070-7
EC Name:
Triethyl citrate
Cas Number:
77-93-0
Molecular formula:
C12H20O7
IUPAC Name:
triethyl citrate
Details on test material:
not applicable

Results and discussion

Dissociating properties:
no
Dissociation constant
No.:
#1
pKa:
-6.24
Temp.:
20 °C

Applicant's summary and conclusion

Conclusions:
The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.24. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.