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EC number: 811-931-4 | CAS number: 1350653-27-8
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2019-05-17 to 2019-06-24
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- flask method
Test material
- Reference substance name:
- [amino({5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl})methylidene]azanium chloride
- EC Number:
- 811-931-4
- Cas Number:
- 1350653-27-8
- Molecular formula:
- C14 H12 Cl F2 N5
- IUPAC Name:
- [amino({5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl})methylidene]azanium chloride
- Test material form:
- solid
Constituent 1
Results and discussion
Water solubilityopen allclose all
- Key result
- Water solubility:
- 3.92 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 10 g/L
- Incubation duration:
- >= 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- 9
- Key result
- Water solubility:
- 0.44 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 10 g/L
- Incubation duration:
- >= 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Water solubility:
- 9.02 g/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 10 g/L
- Incubation duration:
- >= 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- 4
- Details on results:
- The water solubility of the test item was determined using the shake flask method. The saturation mass concentrations of the test item were determined using LC-MS/MS.
The results showed no tendency to increase (%deviation <=14%) and met all validity criteria for the analytical method, therefore the study is considered to be valid.
Corresponding to the analyses the water solubility was determined to be
9.02 g/L at pH 4
0.44 g/L at pH 7
3.92 g/L. at pH 9
at a temperature of 20 ± 0.4 °C.
The results of the pre-test were notably lower than those measured in the main test. It is assumed that this phenomenon is connected with the test items characteristic. As a HCl salt with two primary and three tertiary nitrogen atoms this may also explain the non-linear pH-dependent solubility behavior.
Applicant's summary and conclusion
- Conclusions:
- Corresponding to the analyses the water solubility was determined to be
9.02 g/L at pH 4
0.44 g/L at pH 7
3.92 g/L. at pH 9
at a temperature of 20 ± 0.4 °C. - Executive summary:
Title:
Fluoroamidine Hydrochloride: Determination of the Water Solubility at pH 4, 7 and 9
Purpose:
The purpose of this study was to evaluate the solubility of the test item in water buffered to pH 4, 7 and 9 which is specified by the saturation mass concentration of the test item in water at a specified temperature.
Guidelines/Recommendations:
This study was based on the procedures indicated by the following internationally recognized documents:
OECD Guidelines for Testing of Chemicals, Guideline No.105, ”Water Solubility”; adopted July 27, 1995
Commission Regulation (EC) No 440/2008, Annex, Part A, Methods for the determination of physico-chemicals properties, A6 "Water Solubility", May 2008
Product Properties Test Guideline of the United States Environment Protection Agency (EPA), OPPTS 830.7840 Water Solubility: Column Elution Method; Shake Flask Method, March 1998
Materials and Methods:
Flask Method
Pre-Incubation Temperature: 30 °C +/- 0.2 °C
Saturation Temperature: 20 ° C +/- 0.4 °C
Water: Deionized water with a conductivity ≤ 0.1 µS/cm was used.
Results:
The water solubility of the test item was determined using the shake flask method. The saturation mass concentrations of the test item were determined using LC-MS/MS.
The results showed no tendency to increase and met all validity criteria, therefore the study is considered to be valid.
Corresponding to the analyses the water solubility was determined to be 9.02 g/L at pH 4, 0.44 g/L at pH 7, 3.92 g/L. at pH 9 at a temperature of 20 ± 0.4 °C.
This study is classified acceptable and satisfies the guideline requirements for water solubility studies.
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