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EC number: 466-080-8 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 Nov 2018 - 01 Oct 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 23 November 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
- Version / remarks:
- March 04, 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: Esacure A 198
Physical Description: White powder
Purity/Composition: 99.2%
Storage Conditions: At room temperature protected from light desiccated - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 35 °C
- pH:
- 9
- Details on results:
- Values were determined by a calculation method and by a HPLC method
- Conclusions:
- The octanol-water partition coefficient of the test substance was determined to be 4.2 Log Pow at 35 °C and pH 7, under the conditions of the test.
- Executive summary:
In this guideline (OECD 117) study, conducted with GLP certification, the octanol-water partition coefficient was found to be 4.2 at 35 °C and pH 7.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 21 September 2006 - 17 October 2006
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC's Classification, Packaging & Labelling of Dangerous Substances in the European Union Part 2, Testing Methods, Jan97. Directive 92/69/EC (Annex V to Directive 67/548/EC)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Product Name: LFC 2098
Special Hazards: None specified
Appearance: Sample observed to be a white powder (determined by Chilworth Technology Ltd). - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 2.29
- Temp.:
- 22 °C
- pH:
- 4.72
- Type:
- log Pow
- Partition coefficient:
- 2.28
- Temp.:
- 22 °C
- pH:
- 4.72
- Details on results:
- Mean log Pow result = 2.282
- Conclusions:
- Mean log Pow result = 2.282
- Executive summary:
In this guideline (EU Method A.8) study, conducted with GLP certification, the partition coefficient of the test substance (EC 466 -080 -8) was shown to have log Pow = 2.282
Referenceopen allclose all
Pow Calculation:
The Pow of the test item was calculated to be 7.9 x 104 (log Pow 4.9) using the Rekker calculation method.
pKa Values
No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
The pKa values in the logarithm range of 1 - 14 for basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The results are given in the table below:
| Basic | |
| RRNH+(CH3) | pKa6.7 |
| RC6H4NH(CH3)2+ | pKa3.7 |
| RC6H4NH(CH3)2+ | pKa3.1 |
HPLC Method:
pH 7
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 and Figure 5, respectively. In the chromatogram of the test solution, one major test item peak was observed.
The results of the HPLC method are given in the table below. The equation of the regression line was:
log k’ = 0.304 x log Pow – 0.654 (r = 0.998, n = 12).
| Substance | Retention time (min) | log Pow | Pow | ||
| tr,1 | tr,2 | mean | |||
| Formamide (t0) | 0.617 | 0.614 | 0.616 | ||
| 1,4-Dichlorobenzene | 2.072 | 2.061 | 3.4 | ||
| Biphenyl | 2.8 | 2.783 | 4 | ||
| 1,2,4-Trichlorobenzene | 3.223 | 3.202 | 4.2 | ||
| Dibenzyl | 4.713 | 4.674 | 4.8 | ||
| Triphenylamine | 8.732 | 8.645 | 5.7 | ||
| 4,4’-DDT | 12.691 | 12.552 | 6.5 | ||
| Test item | 3.237 | 3.229 | 3.233 | 4.2 | 1.6E104 |
pH 9
In the chromatogram of the test solution, one major test item peak was observed.
The results of the HPLC method are given in the table below. . Figure 9 shows the calibration curve of the log k’ of the reference substances as function of log Pow . The equation of the regression line was:
log k’ = 0.455 ´ log Pow – 0.798 (r = 0.995, n = 12).
| Substance | Retention time (min) | log Pow | Pow | ||
| tr,1 | tr,2 | mean | |||
| Formamide (t0) | 0.577 | 0.576 | 0.577 | ||
| Benzylalcohol | 0.827 | 0.825 | 1.1 | ||
| Toluene | 2.499 | 2.491 | 2.7 | ||
| Bromobenzene | 2.812 | 2.803 | 3 | ||
| 1,4-Dichlorobenzene | 4.042 | 4.029 | 3.4 | ||
| 1,2,4-Trichlorobenzene | 7.678 | 7.649 | 4.2 | ||
| Dibenzyl | 13.309 | 13.249 | 4.8 | ||
| Test item | 8.615 | 8.58 | 8.598 | 4.3 | 1.8´104 |
| Sample | Tr (s) | Log K | Log P |
| LFC 2098 | 656.4 | 0.819 | 2.29 |
| LFC 2098 | 652.8 | 0.817 | 2.28 |
| Mean | 2.282 | ||
Description of key information
Study conducted to recognised testing guidelines with GLP certification
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.2
- at the temperature of:
- 35 °C
Additional information
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