Registration Dossier
Registration Dossier
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EC number: 609-453-4 | CAS number: 37630-52-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-Propenoic acid, 2-cyano-3-(3,4-dimethoxyphenyl)-, (2E)-
- EC Number:
- 609-453-4
- Cas Number:
- 37630-52-7
- Molecular formula:
- C12H11NO4
- IUPAC Name:
- 2-Propenoic acid, 2-cyano-3-(3,4-dimethoxyphenyl)-, (2E)-
- Test material form:
- solid: crystalline
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -0.221
- Temp.:
- 21 °C
- pH:
- ca. 5
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient (n-octanol/water) of the test item has been determined to be 0.604 at 21.0 ± 0.5 °C, log10 Pow -0.221. The presence of a strong acidic functional group prevented determination of the partition coefficient on an unionized, molecular form of the test item. The determination was therefore performed at pH 5, i.e. the pH within the environmentally relevant pH range of 5 to 9 at which the solubility of the test item is maximized in n-octanol and thus the value of partition coefficient is also maximized.
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