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EC number: 911-254-5 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Remarks:
- No data available on test method.
- Principles of method if other than guideline:
- No data available on test method.
- GLP compliance:
- no
- Dissociating properties:
- yes
- pKa:
- 12
- Temp.:
- 20 °C
- Conclusions:
- pKa dissociation constant: 12 at 20ºC
- Executive summary:
In a experimental study 6-tert-butyl-2,4-xylenol was found to have a pKa dissociation constant of 12 at 20 ºC.
- Endpoint:
- dissociation constant
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
The substance CAS No. 1879-09-0 is one of the main components of the reaction mass of 2-tert-butyl-4,6-dimethylphenol and 4-tert-butyl-2,5-dimethylphenol and it is present in a concentration of more than 70%. Therefore, the results obtained with the substance CAS No. 1879-09-0 can be used for the read-across approach.
See attached the reporting format. - Reason / purpose for cross-reference:
- read-across source
- Dissociating properties:
- yes
- pKa:
- 12
- Temp.:
- 20 °C
- Conclusions:
- Based on read-across approach from experimental data on analogue substance 6-tert-butyl-2,4-xylenol (CAS 1879-09-0), pKa dissociation constant of the reaction mass of 2-tert-butyl-4,6-dimethylphenol and 4-tert-butyl-2,5-dimethylphenol is 12 at 20ºC.
- Executive summary:
In a experimental study 6-tert-butyl-2,4-xylenol was found to have a pKa dissociation constant of 12 at 20 ºC. Based on these results, the read-across approach was applied and the pKa dissociation constant of the reaction mass of 2-tert-butyl-4,6-dimethylphenol and 4-tert-butyl-2,5-dimethylphenol was determined to be 12 at 20ºC.
Referenceopen allclose all
pKa dissociation constant: 12 at 20ºC
Description of key information
Key study: Read-across approach from experimental results on the substance 6 -tert-butyl-2,4 -xylenol. pKa dissociation constant of the reaction mass of 2-tert-butyl-4,6-dimethylphenol and 4-tert-butyl-2,5-dimethylphenol is 12 at 20ºC.
Key value for chemical safety assessment
- pKa at 20°C:
- 12
Additional information
Key study: Read-across approach. In a experimental study 6-tert-butyl-2,4-xylenol was found to have a pKa dissociation constant of 12 at 20 ºC. Based on these results, the read-across approach was applied and the pKa dissociation constant of the reaction mass of 2-tert-butyl-4,6-dimethylphenol and 4-tert-butyl-2,5-dimethylphenol was determined to be 12 at 20ºC.
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