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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
11/25/2005 - 05/26/2006
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Conducted in accordance with OECD guideline 105.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2006
Report date:
2006

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Remarks:
The study was conducted according to the guideline in effect at time of study conduct.
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
481-150-8
EC Name:
-
Cas Number:
500011-86-9
Molecular formula:
C9H5BrClN3O2
IUPAC Name:
3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
Constituent 2
Reference substance name:
DBC80
IUPAC Name:
DBC80
Constituent 3
Reference substance name:
1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-
IUPAC Name:
1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-
Details on test material:
- Name of test material (as cited in study report): IN-DBC80
- Molecular weight: 302.52
- Physical state: Tan colour powder
- Analytical purity: 96.7%
- Lot/batch No.: 008
- Storage condition of test material: Stored in the dark at room temperature.

Results and discussion

Water solubilityopen allclose all
Water solubility:
ca. 1.029 g/L
Temp.:
20 °C
pH:
2.51
Remarks on result:
other: in Milli-Q water
Water solubility:
ca. 4.968 g/L
Temp.:
20 °C
pH:
4
Remarks on result:
other: in pH 4 buffer solution
Water solubility:
ca. 7.65 g/L
Temp.:
20 °C
pH:
7
Remarks on result:
other: in pH 7buffer solution
Water solubility:
ca. 10.758 g/L
Temp.:
20 °C
pH:
9
Remarks on result:
other: in pH 9 buffer solution
Details on results:
PRELIMINARY TEST
The preliminary study indicated that the solubility of IN-DBC80 was <10 g/L in MilliQ water, pH 4.0 and pH 7.0 buffer solutions. Solubility in pH 9.0 buffer solution was <50 g/L.

DEFINITIVE TEST
The standard curve used for the quantitation of IN-DBC80 showed linearity, with a correlation coefficient value of 0.99998. In all matrices, the test item was considered to be at equilibrium when the difference in concentration of IN-DBC80 in the supernatants between the last two sampling days was less than 10%. The solubility of IN-DBC80 in MilliQ water was determined to be 1.03 (g/L). The solubility of IN-DBC80 in pH 4 buffer was determined to be 4.97 (g/L). The solubility of IN-DBC80 in pH 7 and pH 9 buffer was determined to be 7.65 and 10.76 (g/L) at 20 deg C +/- 0.5 deg C, respectively.

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): soluble (1000-10000 mg/L)
The solubility of IN-DBC80 in Milli-Q water determined using the shake flask method showed 1.029 g/L at 20 +/- 0.5 deg C with an average pH of 2.51.
The solubility of IN-DBC80 in pH 4 buffer solution determined using the shake flask method showed 4.968 g/L at 20 +/- 0.5 deg C.
The solubility of IN-DBC80 in pH 7 buffer was determined using the shake flask method to be 7.650 g/L at 20 +/- 0.5 deg C.
The solubility of IN-DBC8O in pH 9 buffer was determined using the shake flask method to be 10.758 g/L at 20+/- 0.5 deg C.
These results are consistent with the acidic nature of IN-DBC80 resulting in an increase in solubility with increasing pH.