Registration Dossier
Registration Dossier
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EC number: 700-093-4 | CAS number: 176969-34-9
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 008
- Report date:
- 2008
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- GLP compliance:
- yes
Test material
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- pKa:
- 3.89
- Temp.:
- 20 °C
- pKa:
- 3.12
- Temp.:
- 20 °C
- Remarks on result:
- other: calculated value assessed with the aid of ACD/Labs 6.00
Any other information on results incl. tables
Results
The pH value of a 0.01 M test item solution was determined before titration and after each of the 20 incremental additions of 0.25 mL of a 0.1 M KOH.
The sensitivity of the method was controlled by recording the titration curve of a 0.01 M test item solution.
The accuracy of the titration method was confirmed by titration of a 0.01 M acetic acid solution.
Discussion and Conclusions
The dissociation constant of the substance as a function of pH in aqueous solution was determined according to OECD guideline 112. The test was performedwith the titration method.
The pKa of the substance in aqueous solution of 20°C was determined to be 3.89 ± 0.02.
In addition, the pKa value was assessed with the aid of a validated modelling software (ACD/Labs) performed and given by the sponsor as shown in
Appendix lofthis report (Fischer, V. & Ohler, S.: Calculation ofthe pKa value and of the pH dependent log Pow values with ACD/Labs 6.00 Software from ACD Company. BASF SE Limburgerhof, APRlHP, Research PhysChem Labor, Germany, May 2008).
Compared with the calculated value of pKa calc (HL/H+L)= 3.12 ± 0.36 assessed with the aid of ACD/Labs 6.00 Software from ACD Company the results are in agreement.
Applicant's summary and conclusion
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