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EC number: - | CAS number: -
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
- Report date:
- 2022
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- No. 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Reaction mass of benzoyl chloride, toluoyl chloride and 2-methyl resorcinol
- Molecular formula:
- not applicable
- IUPAC Name:
- Reaction mass of benzoyl chloride, toluoyl chloride and 2-methyl resorcinol
- Test material form:
- solid: particulate/powder
- Details on test material:
- Appearance: beige powder
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 6.01 - <= 6.5
- Temp.:
- 30 °C
- pH:
- ca. 7
- Key result
- Type:
- Pow
- Partition coefficient:
- >= 1 010 000 - <= 3 200 000
- Temp.:
- 30 °C
- pH:
- ca. 7
Any other information on results incl. tables
Preliminary Estimate
The log10 Pow was calculated to be in the range 5.44 to 6.54.
Definitive Test
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
Table 2
Dead Time | Retention Time (mins) | Mean Retention Time (mins) | |
Injection 1 | Injection 2 | ||
Thiourea | 1.706 | 1.710 | 1.708 |
Table 3
Standard | Retention Time (mins) | Capacity Factor (k') |
Log10 k' |
Log10 Pow | ||
Injection 1 | Injection 2 | Mean | ||||
Benzene | 3.970 | 3.965 | 3.967 | 1.323 | 0.122 | 2.1 |
Toluene | 5.228 | 5.228 | 5.228 | 2.061 | 0.314 | 2.7 |
Naphthalene | 6.560 | 6.560 | 6.560 | 2.841 | 0.453 | 3.6 |
Phenanthrene | 12.308 | 12.308 | 12.308 | 6.206 | 0.793 | 4.5 |
Triphenylamine | 26.603 | 26.603 | 26.603 | 14.576 | 1.164 | 5.7 |
DDT | 32.707 | 32.707 | 32.707 | 18.149 | 1.259 | 6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Table 4
Peak |
Injection | Retention Time (mins) | Capacity Factor (k') |
Log10 k' |
Log10 Pow | Mean Log10 Pow | Mean Area % |
1 | 1 | 27.138 | 14.889 | 1.173 | 6.00 |
6.01 |
19.0 |
2 | 27.405 | 15.046 | 1.177 | 6.01 | |||
2 | 1 | 40.374 | 22.639 | >1.259 | >6.5 |
>6.5 |
52.3 |
2 | 40.758 | 22.863 | >1.259 | >6.5 | |||
3 | 1 | 61.181 | 34.821 | >1.259 | >6.5 |
>6.5 |
28.7 |
2 | 61.603 | 35.068 | >1.259 | >6.5 |
Overall log10 Pow: In the range 6.01 to > 6.5
Overall Partition coefficient: In the range 1.01 x 106 to > 3.2 x 106
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test item has been determined to be in the range 1.01 x 10^6
to > 3.2 x 10^6, log10 Pow in the range 6.01 to > 6.5.
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