1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-

Water solubility

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

Test material information

Constituent 1

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 solubility

Water solubility 1

Water solubility:

ca. 1.029 g/L

Temp.:

20 °C

pH:

2.51

Remarks on result:

other: in Milli-Q water

Water solubility 2

Water solubility:

ca. 4.968 g/L

Temp.:

20 °C

pH:

4

Remarks on result:

other: in pH 4 buffer solution

Water solubility 3

Water solubility:

ca. 7.65 g/L

Temp.:

20 °C

pH:

7

Remarks on result:

other: in pH 7buffer solution

Water solubility 4

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.