Registration Dossier
Registration Dossier
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EC number: 402-130-7 | CAS number: 106246-33-7
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 1992
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: Lit: D.D. Perrin, Boyd Dempsey and E.P. Serjeant, "pKa Preditction for Organic Acids and Bases" (1981) Chapman and Hall
- Deviations:
- not applicable
- Principles of method if other than guideline:
- A test according to OEC no. 112 was not possible due to the very low water solubility of 0.02 mg/l. Therefore, neither titrimetric nor spectroscopic or conductance methods were technically feasible. An estimation by calculation based on molecular fragments closely related to the structure of the substance was performed instead.
- GLP compliance:
- yes
- Dissociating properties:
- no
- No.:
- #1
- pKa:
- 3.23 - 3.63
- Temp.:
- 20 °C
- Conclusions:
- The pKa was calculated to be 3.23 - 3.63 at ambient temperature.
- Executive summary:
The calculation was done in 1992. A test according to OEC no. 112 was not possible due to the very low water solubility of 0.02 mg/l. Therefore, neither titrimetric nor spectroscopic or conductance methods were technically feasible. An estimation by calculation based on molecular fragments closely related to the structure of the substance was performed instead and gave pKa values ranging from 3.2 to 3.6. The used calculation method was: D.D. Perrin, Boyd Dempsey and E.P. Serjeant, "pKa Preditction for Organic Acids and Bases" (1981) Chapman and Hall.
Reference
The pKa was calculated to be 3.23 for Fragment I and 3.63 for Fragment II. Alternatively, considering that the molcule is completely symmetrical, a pKa of 3.49 was obtained.
Description of key information
The calculation was done in 1992. A test according to OECD-guideline no. 112 was not possible due to the very low water solubility of 0.02 mg/L. Therefore, neither titrimetric nor spectroscopic or conductance methods were technically feasible. An estimation by calculation based on molecular fragments closely related to the structure of the substance was performed instead and gave pKa values ranging from 3.2 to 3.6. The used calculation method was: D.D. Perrin, Boyd Dempsey and E.P. Serjeant, "pKa Prediction for Organic Acids and Bases" (1981) Chapman and Hall.
Key value for chemical safety assessment
Additional information
Source: Calculation
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