Registration Dossier
Registration Dossier
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EC number: 444-900-5 | CAS number: 49667-22-3
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:
- other: According to official guidelines and GLP
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Principles of method if other than guideline:
- The calculation method was used for a preliminary estimation of the Pow of the test item. Calculation was performed using the Rekker calculation method (PrologP 6.0, module in Pallas 3.0, CompuDrug International, San Francisco, CA, USA). Based on the calculation it was decided to perform the HPLC method for an accurate determination of the Pow.
According to the guidelines, the determination of the Pow of the test item should be performed in its non-ionised form. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International). Based on the calculations, it was decided to perform the HPLC method at neutral pH.
Solutions of reference substances and the test item were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log kâ values of the references substances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value for the test item was calculated by substituting its mean log kâ in the calibration curve. The value of log Pow obtained from duplicate measurements was within +- 0.1 log units. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
Reference
- Name:
- Unnamed
- Type:
- Constituent
- Type:
- Constituent
- Test material form:
- solid: crystalline
- Details on test material:
- Identification: V250208
Appearance: Off-white crystals
Batch: F8A
Purity/Composition: >96 %
<3 % 4-methylsalicylacid
<1 % 4-methylsalicylacid-methylester
<0.5 % water
Test item storage: At room temperature protected from light
Stable under storage conditions until: 03 September 2016 (expiry date)
Molecular formula: C8H9NO2
Molecular weight: 151.16
Study design
- Analytical method:
- other: UPLC
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 9.2
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 1
- Temp.:
- 35 °C
- pH:
- 7
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of V250208. The Pow and log Pow values of the test item at neutral pH were: Pow: 9.2 log Pow: 1.0
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