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EC number: 813-789-9 | CAS number: 152873-67-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018-10-19 to 2018-11-20
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (2Z)-2-fluoro-3-(morpholin-4-yl)prop-2-enal
- EC Number:
- 813-789-9
- Cas Number:
- 152873-67-1
- Molecular formula:
- C7H10FNO2
- IUPAC Name:
- (2Z)-2-fluoro-3-(morpholin-4-yl)prop-2-enal
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- Name: Fluormorpholinylacrylaldehyd
Synonym: FMA / (2Z)-2-Fluor-3-(morpholin-4-yl)acrylaldehyd
Batch No.: BXR82PT
CAS-Nr.: 152873-67-1
Purity: 86.7%
Aggregate State at Room Temperature: Solid
Colour: Orange-brownish
Molecular Formula / Molecular Weight: C7H10FNO2 / 159.16 g/mol
Retest date: 01.11.2018 (Re-analysis ongoing)
Storage Conditions at Test Facility: After receipt at the test facility for 8 days at 4 ± 4 °C until storage recommendations were provided; thereafter at 20 +/- 5 °C in the dark
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.73
- Temp.:
- 20 °C
- pH:
- 7
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by UPLC / UV-VIS. The log Pow was calculated for each run. The difference between the three different test variants value was less than the given +/- 0.3 log units. Therefore, the study is considered to be valid. According to this study the logarithmic partition coefficient (n octanol/water) of the test item was determined to be -0.73 using the shake flask method at 20 ± 1°C and pH 7.
- Executive summary:
Title:
Fluormorpholinylacrylaldehyd: Determination of the Partition Coefficient (n-Octanol/Water) by the Shake Flask Method at pH 7
Purpose:
The purpose of the study was to determine the partition coefficient of the test item between n-octanol and water at pH 7 using the shake flask method.
Guidelines /Recommendations:
This study was based on the procedures indicated by the following internationally accepted methods:
-Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline No.107:”Partition coefficient (n-octanol/water), Shake Flask Method”, adopted July 27, 1995
-Commission Regulation (EC) No.440/2008, Annex, Part A, Methods for the determination of physico-chemical properties, A.8”Partition coefficient”, 2008
-Product Properties Test Guideline OPPTS 830.7550 of the United States Environment Protection Agency (EPA), August 1996.
Temperature of Measurements: The test was performed at 20 °C, kept constant ± 1°C
Solvents: n octanol (analytical grade) and 0.1 mol/L Phosphate buffer at pH 7
Conclusion:
The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by UPLC / UV-VIS. The log Pow was calculated for each run. The difference between the three different test variants value was less than the given +/- 0.3 log units. Therefore, the study is considered to be valid. According to this study the logarithmic partition coefficient (n octanol/water) of the test item was determined to be -0.73 using the shake flask method at 20 ± 1°C and pH 7. This study is classified acceptable and satisfies the guideline requirements for partition coefficient studies.
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