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EC number: 951-458-1 | 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:
- 20 February 2020 - 29 Jul 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 2004
- 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:
- Physical Description: Light orange liquid
Purity/Composition: UVCB
Storage Conditions: At room temperature protected from light
Purity/Composition correction factor: No correction factor required
Test item handling: Use amber glassware or wrap container in aluminum foil
Chemical name: 2,2-bis[({3-[methyl(phenyl)amino]propanoyl}oxy)methyl]butyl 3-[methyl(phenyl)amino]propanoate - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Major part of test item
- Type:
- log Pow
- Partition coefficient:
- > 3.2 - < 6.1
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Minor part of test item
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test item.
The Pow and log Pow values of the test item at neutral pH were:
Pow log Pow Peak area (%)
Minor part of the test item 1.7 x 10^3 - 1.1 x 10^6 3.2 - 6.1 17.6
Major part of the test item > 3.2 x 10^6 >6.5 82.4 - Executive summary:
Information Guideline(s) Result Comment Partition coefficient EC A.24 Minor part of the test item HPLC method OECD 117 log Pow: 3.2 – 6.1 OPPTS 830.7570 Major part of the test item log Pow: > 6.5
Reference
CALCULATION METHOD
Pow Calculation
The Pow of the test item was calculated to be 1.3 x 106 (log Pow 6.11) 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 value 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 Table 8.
pKa Values of the Test Item
| Basic | |
| ARNH(R1R2)+ | pKa2.2 |
HPLC METHOD
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 peak and a lot of small test item peaks were observed.
The results of the HPLC method are given in the Table 9. Figure 6 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’ = 0.333 x log Pow – 0.806 (r = 0.995, n = 16).
UPLC-UV chromatograms of the test item solution and the corresponding blank are shown in Figure 4 and Figure 5, respectively. Under the same analytical conditions, the retention time of 4,4’-DDT (log Pow = 6.5) was 12.028 min. In the chromatogram of the test item solution, thirty-three test item peaks were detected, fourteen of which were with retention time lower than 12.028 min, while nineteen of which were with retention time higher than 12.028 min (i.e. retention time between 21.982 to 24.442 min). Based on this, it was concluded that the log Pow of the major part of the test item was > 6.5 (Pow > 3.2 x 106), and the log Pow of the minor part of the test item was in the range 3.2 - 6.1 (1.7 x 103 <Pow> 1.1 x 106).
Pow of the Test Item
| Substance | Retention time (min) | log Pow | Pow | Peak area | ||
| tr,1 | tr,2 | mean | (%) | |||
| Formamide (t0) | 0.605 | 0.605 | 0.605 | |||
| Benzylalcohol | 0.788 | 0.788 | 0.788 | 1.1 | ||
| Nitrobenzene | 0.973 | 0.973 | 0.973 | 1.9 | ||
| Toluene | 1.552 | 1.553 | 1.553 | 2.7 | ||
| 1,4-Dichlorobenzene | 2.013 | 2.014 | 2.014 | 3.4 | ||
| Biphenyl | 2.706 | 2.71 | 2.708 | 4 | ||
| Dibenzyl | 4.511 | 4.522 | 4.517 | 4.8 | ||
| Triphenylamine | 8.291 | 8.316 | 8.304 | 5.7 | ||
| 4,4’-DDT | 12.007 | 12.048 | 12.028 | 6.5 | ||
| TI209755 - Peak1 | 1.729 | 1.724 | 1.727 | 3.2 | 1.7 x 103 | 0.32 |
| TI209755 - Peak2 | 2.07 | 2.064 | 2.067 | 3.6 | 3.8 x 103 | 0.074 |
| TI209755 - Peak3 | 2.812 | 2.802 | 2.807 | 4.1 | 1.3 x 104 | 0.038 |
| TI209755 - Peak4 | 2.968 | 2.962 | 2.965 | 4.2 | 1.6 x 104 | 0.098 |
| TI209755 - Peak5 | 3.143 | 3.134 | 3.139 | 4.3 | 2.0 x 104 | 0.91 |
| TI209755 - Peak6 | 4.118 | 4.089 | 4.104 | 4.7 | 5.2 x 104 | 0.1 |
| TI209755 - Peak7 | 4.335 | 4.324 | 4.33 | 4.8 | 6.3 x 104 | 0.14 |
| TI209755 - Peak8 | 4.524 | 4.515 | 4.52 | 4.9 | 7.3 x 104 | 0.08 |
| TI209755 - Peak9 | 4.681 | 4.668 | 4.675 | 4.9 | 8.2 x 104 | 2.3 |
| TI209755 - Peak10 | 5.624 | 5.61 | 5.617 | 5.2 | 1.5 x 105 | 0.075 |
| TI209755 - Peak11 | 6.5 | 6.494 | 6.497 | 5.4 | 2.5 x 105 | 0.054 |
| TI209755 - Peak12 | 8.177 | 8.161 | 8.169 | 5.7 | 5.3 x 105 | 0.075 |
| TI209755 - Peak13 | 9.539 | 9.534 | 9.537 | 5.9 | 8.7 x 105 | 0.65 |
| TI209755 - Peak14 | 10.397 | 10.394 | 10.396 | 6.1 | 1.1 x 106 | 13 |
| TI209755 - Peak15 | 21.984 | 21.98 | 21.982 | >6.5 | >3.2 x 106 | 3.7 |
| TI209755 - Peak16 | 22.069 | 22.065 | 22.067 | >6.5 | >3.2 x 106 | 60 |
| TI209755 - Peak17 | 22.139 | 22.135 | 22.137 | >6.5 | >3.2 x 106 | 0.9 |
| TI209755 - Peak18 | 22.243 | 22.241 | 22.242 | >6.5 | >3.2 x 106 | 0.17 |
| TI209755 - Peak19 | 22.324 | 22.322 | 22.323 | >6.5 | >3.2 x 106 | 0.07 |
| TI209755 - Peak20 | 22.371 | 22.369 | 22.37 | >6.5 | >3.2 x 106 | 0.38 |
| TI209755 - Peak21 | 22.468 | 22.467 | 22.468 | >6.5 | >3.2 x 106 | 3.9 |
| TI209755 - Peak22 | 22.586 | 22.585 | 22.586 | >6.5 | >3.2 x 106 | 0.27 |
| TI209755 - Peak23 | 22.656 | 22.655 | 22.656 | >6.5 | >3.2 x 106 | 0.14 |
| TI209755 - Peak24 | 22.703 | 22.702 | 22.703 | >6.5 | >3.2 x 106 | 1.1 |
| TI209755 - Peak25 | 22.778 | 22.778 | 22.778 | >6.5 | >3.2 x 106 | 0.17 |
| TI209755 - Peak26 | 22.837 | 22.838 | 22.838 | >6.5 | >3.2 x 106 | 8.3 |
| TI209755 - Peak27 | 22.999 | 23 | 23 | >6.5 | >3.2 x 106 | 0.22 |
| TI209755 - Peak28 | 23.074 | 23.076 | 23.075 | >6.5 | >3.2 x 106 | 0.98 |
| TI209755 - Peak29 | 23.309 | 23.312 | 23.311 | >6.5 | >3.2 x 106 | 0.3 |
| TI209755 - Peak30 | 23.524 | 23.527 | 23.526 | >6.5 | >3.2 x 106 | 1.4 |
| TI209755 - Peak31 | 23.802 | 23.806 | 23.804 | >6.5 | >3.2 x 106 | 0.29 |
| TI209755 - Peak32 | 24.111 | 24.113 | 24.112 | >6.5 | >3.2 x 106 | 0.062 |
| TI209755 - Peak33 | 24.435 | 24.448 | 24.442 | >6.5 | >3.2 x 106 | 0.19 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 20 °C
Additional information
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