Registration Dossier
Registration Dossier
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EC number: 201-999-8 | CAS number: 90-50-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
- Version / remarks:
- March 1, 2016
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3,4,5-trimethoxycinnamic acid
- EC Number:
- 201-999-8
- EC Name:
- 3,4,5-trimethoxycinnamic acid
- Cas Number:
- 90-50-6
- Molecular formula:
- C12H14O5
- IUPAC Name:
- 3-(3,4,5-trimethoxyphenyl)acrylic acid
- Test material form:
- solid: crystalline
- Remarks:
- light yellow
- Details on test material:
- CH03216 / E1A
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 1.1
- Temp.:
- 35 °C
- pH:
- 2
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- The Pow of the test item was calculated to be 2.2 102 (log Pow 2.3) using the Rekker calculation method.
The pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The calculated acidic pKa was 4.5, no basic pKa was determined
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of 3,4,5,-TRIMETHOXYCINNAMIC ACID.
The log Pow values of the test item at pH 2 and pH 7 were 1.1 and <0.3, respectively.
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