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Dissociation constant

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Endpoint:
dissociation constant
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance is hydrolytically unstable (half-life less than 12 hours)
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: REACH guidance on QSARS R.6
Version / remarks:
2008
Deviations:
no
Principles of method if other than guideline:
Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (1994-2013 ACD/Labs)
Input parameter: SMILES code
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
Dissociating properties:
not determined
No.:
#1
pKa:
4.59
Temp.:
25 °C
Remarks on result:
other: +/- 0.10
Conclusions:
The pKa of 4,4'-bi-o-toluidine (TODA) was reported to be 4.59+/- 0.10 at 25 °C.
Executive summary:

The pKa of 4,4'-bi-o-toluidine (TODA) was reported to be 4.59 +/- 0.10 at 25 °C.

Description of key information

The study does not need to be conducted because the substance is hydrolytically unstable (half-life less than 12 hours).

Key value for chemical safety assessment

Additional information

The pKa of TODI's hydrolysis degradation product [1,1'-Biphenyl]-4,4'-diamine, 3,3'-dimethyl- (TODA) was reported to be 4.59+/- 0.10 at 25 °C.