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EC number: 701-003-6 | 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:
- 14 June 2016 to 08 December 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method: A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method"
- Version / remarks:
- European Community (EC), EC no. 2016/266, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", Official Journal of the European Union no. L54, March 1, 2016.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", 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:
- United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", 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:
- Test item 207258/AIdentification MLA-3202Appearance Clear amber-red liquidBatch RC-1045Purity/Composition UVCBTest item storage At room temperatureStable under storage conditions until 17 February 2019 (expiry date)
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 5.3
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: Temp is column temperature
- Details on results:
- In the chromatogram of the test solution, several peaks were observed.The results of the HPLC method 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’ = 0.297 x log Pow -0.608 (r = 0.998, n = 14).
- Conclusions:
- Multiple peaks with log Pow ≥ 5.3
- Executive summary:
The HPLC method was applied for the determination of the partition coefficient (Pow) of MLA-3202.
The study was performed in accordance with the following guidelines:
European Community (EC), EC no. 2016/266, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", Official Journal of the European Union no. L54, March 1, 2016.
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.
United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.
The log Pow values of the test item at neutral pH were:
Multiple peaks with log Pow ≥ 5.3
Reference
Pow of the test item
Substance | tr.1 [min] | tr.2 [min] | mean tr (n=2) | log Pow | Pow | Area % |
Formamide (t0)
1,4-Dichlorobenzene Biphenyl 1,2,4-Trichlorobenzene Dibenzyl Triphenylamine 4,4’-DDT Benzo[ghi]perylene
TI207258-Peak1 TI207258-Peak2 TI207258-Peak3 TI207258-Peak4 TI207258-Peak5 TI207258-Peak6 TI207258-Peak7 TI207258-Peak8 TI207258-Peak9 TI207258-Peak10 TI207258-Peak11 TI207258-Peak12 TI207258-Peak13 TI207258-Peak14 TI207258-Peak15 TI207258-Peak16 TI207258-Peak17 TI207258-Peak18 TI207258-Peak19 TI207258-Peak20 TI207258-Peak21 TI207258-Peak22 TI207258-Peak23 TI207258-Peak24 TI207258-Peak25 TI207258-Peak26 TI207258-Peak27 TI207258-Peak28 TI207258-Peak29 TI207258-Peak30 TI207258-Peak31 TI207258-Peak32 TI207258-Peak33 TI207258-Peak34 TI207258-Peak35 TI207258-Peak36 TI207258-Peak37 TI207258-Peak38 TI207258-Peak39 | 0.595
2.050 2.779 3.205 4.684 8.663 12.542 19.411
6.079 6.132 6.348 8.925 9.211 10.574 11.006 12.662 13.169 13.860 14.419 19.694 20.493 25.640 26.754 31.698 31.772 31.927 32.000 32.048 32.168 32.219 32.311 32.339 32.461 32.574 32.647 32.740 32.870 32.986 34.502 34.658 35.071 35.293 35.535 35.913 36.093 36.339 37.534 | 0.591
2.021 2.741 3.160 4.630 8.649 12.639 19.925
6.051 6.143 6.332 8.940 9.273 10.612 11.065 12.716 13.230 13.931 14.488 19.736 20.532 25.642 26.758 31.694 31.768 31.925 31.997 32.044 32.161 32.216 32.307 32.336 32.457 32.570 32.643 32.736 32.865 32.981 34.496 34.651 35.066 35.287 35.528 35.903 36.087 36.332 37.525 | 0.593
6.065 6.138 6.340 8.933 9.242 10.593 11.036 12.689 13.200 13.896 14.454 19.715 20.513 25.641 26.756 31.696 31.770 31.926 31.999 32.046 32.165 32.218 32.309 32.338 32.459 32.572 32.645 32.738 32.868 32.984 34.499 34.655 35.069 35.290 35.532 35.908 36.090 36.336 37.530 |
3.4 4.0 4.2 4.8 5.7 6.5 7.2
5.3 5.3 5.4 5.9 6.0 6.2 6.2 6.5 6.5 6.6 6.7 7.1 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 > 7.2 |
2.0 x 105 2.1 x 105 2.3 x 105 8.2 x 105 9.3 x 105 1.5 x 106 1.8 x 106 2.9 x 106 3.3 x 106 4.0 x 106 4.6 x 106 1.3 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 > 1.6 x 107 |
0.052 0.094 0.14 0.11 0.10 0.33 0.29 0.69 0.77 3.7 3.4 9.7 9.9 11 11 17 17 0.016 0.55 2.6 0.10 3.7 2.0 2.6 0.42 0.12 0.52 0.053 0.079 0.025 0.15 0.066 0.066 0.42 0.45 0.22 0.54 0.48 0.073 |
Description of key information
Key value determined in a GLP accredited laboratory study in accordance with OECD Guideline 117, EU Method A24 and US EPA Procedure OPPTS 830.7570.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.3
- at the temperature of:
- 35 °C
Additional information
The HPLC method was applied for the determination of the partition coefficient (Pow) of MLA-3202.
The log Pow values of the test item at neutral pH were:
Multiple peaks with log Pow ≥ 5.3
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