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Physical & Chemical properties

Dissociation constant

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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:
2015
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

Reference
Name:
Unnamed
Type:
Constituent
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
Purity/Composition: 95.1%
Test substance storage: At room temperature
Stable under storage conditions until: 09 November 2018 (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
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.