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Administrative data

Endpoint:
dissociation constant
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
Justification for type of information:
QMRF attached

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
validated QSAR model
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Triethyl O-acetylcitrate
EC Number:
201-066-5
EC Name:
Triethyl O-acetylcitrate
Cas Number:
77-89-4
Molecular formula:
C14H22O8
IUPAC Name:
triethyl 2-acetoxypropane-1,2,3-tricarboxylate
Constituent 2
Reference substance name:
Acetyl triethyl citrate
IUPAC Name:
Acetyl triethyl citrate
Test material form:
other: liquid
Details on test material:
Acetyl triethyl Citrate, Citroflex A-2. no purity data.

Results and discussion

Dissociating properties:
no
Dissociation constant
pKa:
-6.53
Temp.:
20 °C

Any other information on results incl. tables

The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.

Applicant's summary and conclusion

Conclusions:
The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.
Executive summary:

The dissociation constant of the substance was estimated based on chemical structure, with a finding of -6.53. This is outside the range of plausible environmental pH values. The interpretation is that the substance does not dissociate under relevant conditions.

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