Registration Dossier
Registration Dossier
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EC number: 256-155-1 | CAS number: 43229-65-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 26 July - 06 August 1999
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The partition coefficient was calculated using a validated QSAR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 999
- Report date:
- 1999
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Principles of method if other than guideline:
- The partition coefficient was calculated using a validated QSAR method.
- GLP compliance:
- not specified
- Type of method:
- other: Rekker calculation method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-benzyl-4-methoxy-α-methylphenethylamine
- EC Number:
- 256-155-1
- EC Name:
- N-benzyl-4-methoxy-α-methylphenethylamine
- Cas Number:
- 43229-65-8
- Molecular formula:
- C17H21NO
- IUPAC Name:
- N-benzyl-1-(4-methoxyphenyl)propan-2-amine
- Test material form:
- other: liquid
- Details on test material:
- - Name of test material (as cited in study report): TH 1165 II
- Physical state: yellow liquid
- Analytical purity: 98.2 % (area)
- Lot/batch No.: 61
- Expiration date of the lot/batch: 8 april 2000 (allocated by NOTOX, 1 year after receipt of the test substance)
- Stability under test conditions: not indicated
- Storage condition of test material: At room temperature in the dark
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Remarks on result:
- other: no pH and temperature are available
Any other information on results incl. tables
Calculation of the partition coefficient (Pow)
From the structural formula of TH 1165 II, the logarithm of the partition coefficient (n-octanol/water), log Pow was calculated to be 4.8 (Pow = 5.7E+04), using the Rekker calculation method.
Applicant's summary and conclusion
- Conclusions:
- The results of the calculation method is reported because the HPLC method could not be performed with the test substance in its non-ionized form as prescribed by the guidelines.
The partition coefficient (n-octanol/water), Pow of TH 1165 II is 5.7*10E+04 (log Pow = 4.8).
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