Registration Dossier
Registration Dossier
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EC number: 201-066-5 | CAS number: 77-89-4
Dissociation constant
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:
- 2 018
- 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
- 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
- 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.
Constituent 1
Constituent 2
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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