3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate

Dissociation constant

Link to relevant study record(s)

Reference

Reference 1

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)

Reference 2

Endpoint:

dissociation constant

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Qualifier:

according to guideline

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

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).

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.