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EC number: 606-067-8 | CAS number: 18595-18-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2.02.2005 - 29.03.2005
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- methyl 3-amino-4-methylbenzoate
- EC Number:
- 606-067-8
- Cas Number:
- 18595-18-1
- Molecular formula:
- C9H11NO2
- IUPAC Name:
- methyl 3-amino-4-methylbenzoate
- Details on test material:
- Identification: AMN107B1
Molecular formula: C9H11N02
Molecular weight: 165.19
CAS Number: 18595-1 8-1
Description :Off-white powder
Batch: CHAD0401
Purity: 99.4%
Test substance storage: At room temperature in the dark
Stability under storage conditions: Stable
Expiry date: 31 March 2005
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.7
- Temp.:
- 22 °C
- pH:
- 7
Applicant's summary and conclusion
- Conclusions:
- The results of the Rekker calculation method and the HPLC method differ less than 0.3 log
units. Since the HPLC method is a more accurate method than the Rekker calculation method,
the result of the HPLC method is reported as the partition coefficient (n-octanol / water), Pow, of
AMN107 B1. The Pow value for the major component in AMN107 Bl is Pow = 5.14* 10' (log Pow = 1.7) at 22.0°C and at neutral pH. - Executive summary:
Guidelines
The determination of the partition coefficient (n-octanol/water) of AMN107 B1 was based on the
following guidelines:
OECD Guidelines for Testing of Chemicals, Guideline No. 1 17: "Partition coefficient
(n-octanol / water) High Performance Liquid Chromatography (HPLC) method" (adopted April 13,
2004).
EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties,
A.8: "Partition coefficient", EEC Publication no. L383, December 1992.
The Rekker calculation method was used for a preliminary estimation of the partition coefficient
(n-octanol/water), Pow, of AMN107 B1. Based on the results of this method, it was decided to
perform the HPLC method for an accurate determination of the partition coefficient.
Calculation method
1. Rekker calculation method(P,,)
From the structural formula of AMNI 07 B1,the Pow was calculated to be 3.89*10'
(log Pow=1.6).
2. Perrin's calculation method(pK,)
According to the EEC and OECD guidelines, the partition coefficient (n-octanol/water) has to be
determined at a pH at least one unit above the pKa for a basic group and at least one unit below
the pKa for an acidic group.
From the structural formula of AMN107 B1, the pKa value for the basic group was calculated to
be 3.37 and no pKa values for acidic groups were calculated.
3. HPLC method
Testing of the test substance in its non-ionised form was performed at neutral pH.
The test was performed using 40160 (vlv) methanol /Milli-Q water1 as the mobile phase, a
125 mm LiChrospher 100 RP-,I8 column and a spectrophotometric detector set to read the
absorbance at 210 nm. The column oven temperature was 22.0i:0.5"C during the test.
In the chromatograms of the 87.2 mg/l AMN107 B1 test solution, one large peak was observed.
The large peak probably derives from the major component in AMN107 B1.
The corresponding Pow and log Pow value is:
Major component: Pow=5.14* 10' (log Pow=1.7)
Conclusion
The results of the Rekker calculation method and the HPLC method differ less than 0.3 log
units. Since the HPLC method isamore accurate method than the Rekker calculation method,
the result of the HPLC method is reported as the partition coefficient (n-octanol / water), Pow, of
AMN107 B1. The Pow value for the major component in AMN107 Bl is Pow=5.14* 10' (log Pow=1.7) at 22.0°C and at neutral pH.
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