N,N''-(4-methyl-m-phenylene)bis[N',N'-dimethylurea]

Dissociation constant

Administrative data

Endpoint:

dissociation constant

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2021-07-24 - 2021-11-13

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 112 (Dissociation Constants in Water)

GLP compliance:

yes (incl. QA statement)

Test material

Test material information

Constituent 1

Reference substance name:

N,N''-(4-methyl-m-phenylene)bis[N',N'-dimethylurea]

EC Number:

241-523-6

EC Name:

N,N''-(4-methyl-m-phenylene)bis[N',N'-dimethylurea]

Cas Number:

17526-94-2

Molecular formula:

C13H20N4O2

IUPAC Name:

1-{5-[(dimethylcarbamoyl)amino]-2-methylphenyl}-3,3-dimethylurea

impurity 1

Reference substance name:

N,N''-(2-methyl-m-phenylene)bis[N',N'-dimethylurea]

Cas Number:

17607-23-7

Molecular formula:

C13H20N4O2

IUPAC Name:

N,N''-(2-methyl-m-phenylene)bis[N',N'-dimethylurea]

Specific details on test material used for the study:

Batch: 022704
Production Date: 2020-08-14

Results and discussion

Dissociating properties:

no

Applicant's summary and conclusion

Conclusions:

The dissociation constant for TDI-Uron 80 was not calculated, due to there was no
change in bathochromic shift (red shift), hypsochromic shift (blue shift) and there was no
significant difference in the values of hyperchromic shift and hypochromic shift in
spectra, when conducted the measurements within 5 to 12 minutes after the addition of
test item in to the respective buffer solutions at 20 ± 1 °C.

Executive summary:

The present study was conducted to investigate the dissociation constant of
TDI-Uron 80, which was supplied by AlzChem Trostberg GmbH, Germany to the
Department of Analytical Chemistry, International Institute of Biotechnology and
Toxicology, Padappai - 601 301, Kancheepuram District, Tamil Nadu, India. The
dissociation constant of the test item was determined according to regulatory
guideline, OPPTS 830.7370 and OECD 112.
The dissociation constant was determined using a UV spectrophotometer after adding
an aliquot of aqueous solution of TDI-Uron 80 to buffer solutions of pH from 1.03 to
11.06 (pH increments of~ 0.5 units) at 20 ± 1 °C. After the addition of the aliquot of
aqueous solution of the TDI-Uron 80 to each buffer, the solutions were stirred and the
pH was measured.
The UV spectral measurements of the test item solutions were then captured within
5 to 12 minutes after the addition of the test item solution. The UV spectra were
recorded at each pH. There was no change in the spectrum during the duration of the
three measurements. The study was conducted following GLP regulatory guideline,
OPPTS 830.7370 and OECD 112.