Registration Dossier
Registration Dossier
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EC number: 201-222-2 | CAS number: 79-74-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 23 June 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The dissociation constants (pKa’s) of LOWINOX® AH-25 (2,5-di-tert-pentyl-hydroquinone) were estimated using the pKalc function of the PALLAS estimation software program (CompuDrug, version 3.6.2.1).
- GLP compliance:
- no
Test material
- Test material form:
- solid: particulate/powder
- Details on test material:
- Test substance: 206774/A (formerly known as 202199)
Identification: Lowinox® AH25
Appearance: White to cream coloured powder
Batch: WAH4L0016/WAH8E0007
Purity/Composition: 95.1%/95.88%
Test substance storage: At room temperature
Stable under storage conditions until: 09 November 2018 (retest date)/07 May 2022 (retest date)
Purity/composition correction factor: No correction factor required
Test substance handling: No specific handling conditions required
Stability at higher temperatures: Not indicated
Chemical name (IUPAC), synonym or trade name: 2,5-di-tert-pentylhydroquinone
CAS Number: 79-74-3
Molecular formula: C16H26O2
Molecular weight: 250.38
Highly reactive to water: Not indicated
Highly reactive to oxygen: Not indicated
Volatile: Not indicated
Vehicle information
Solubility in water: 1 g/L at 20°C
Stability in water: Not indicated
Constituent 1
- Specific details on test material used for the study:
- None - QSAR Assessment only.
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 9.67
- Remarks on result:
- other:
- Remarks:
- acidic group 1. Refer to appended report.
- No.:
- #2
- pKa:
- 11.7
- Remarks on result:
- other:
- Remarks:
- acidic group 2. Refer to appended report.
Any other information on results incl. tables
The PALLAS pKa prediction for LOWINOX® AH-25 (2,5-di-tert-pentyl-hydroquinone) demonstrates that the compound possesses two acidic groups, with pKa values of 9.67 and 11.70.
The detailed pKa prediction is attached in Appendix 1 of the appended report below.
Applicant's summary and conclusion
- Conclusions:
- The PALLAS pKa prediction for LOWINOX® AH-25 (2,5-di-tert-pentyl-hydroquinone) demonstrates that the compound possesses two acidic groups, with pKa values of 9.67 and 11.70.
- Executive summary:
The PALLAS pKa prediction for LOWINOX® AH-25 (2,5-di-tert-pentyl-hydroquinone) demonstrates that the compound possesses two acidic groups, with pKa values of 9.67 and 11.70.
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