Registration Dossier
Registration Dossier
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EC number: 411-070-0 | CAS number: - KY-ET
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- November 14, 2001
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 001
- Report date:
- 2001
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance.
- GLP compliance:
- yes
Test material
- Reference substance name:
- A mixture of: 2,4 -bis(N'-(4-methylphenyl)ureido)toluene; 2,6 -bis(N'-(4-methylphenyl)ureido)toluene
- EC Number:
- 411-070-0
- EC Name:
- A mixture of: 2,4 -bis(N'-(4-methylphenyl)ureido)toluene; 2,6 -bis(N'-(4-methylphenyl)ureido)toluene
- Molecular formula:
- C23H24N4O2
- IUPAC Name:
- 3-(2-methyl-5-{[(4-methylphenyl)carbamoyl]amino}phenyl)-1-(4-methylphenyl)urea
- Details on test material:
- - Name of test material (as cited in study report): KY-ET
- Appearance: white powder
- Storage condition of test material: at room temperature in the dark
Constituent 1
Results and discussion
- Dissociating properties:
- no
Any other information on results incl. tables
The calculated pKa values (identical for both constituents of the substance):
pKa Acidic groups |
pKa Basic groups |
||
(AR)NHCOR |
17.32 |
(AR)NHCOR |
-0.58 |
(AR)NHCOR |
17.92 |
(AR)NHCOR |
-1.18 |
|
|
(AR)NHCOR |
-1.53 |
|
|
(AR)NHCOR |
-3.27 |
Applicant's summary and conclusion
- Conclusions:
- It is not possible to determine pKa's experimentally for the substance due to its very low water solubility. Therefore Perrin's calculation method was applied on the structural formulas of the 2 constituents of the substance, according to OECD 112 (1981) and according to GLP principles. Based on the performed calculations, it was concluded that the constituents of the substance do not have pKa values in the environmentally relevant pH range of 4 to 10.
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