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EC number: 221-326-1 | CAS number: 3068-39-1
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 January 2017 to 15 September 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- 2001
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil
- Radiolabelling:
- no
- Details on study design: HPLC method:
- - The principle of the test method is similar to that of the OECD guideline no. 117: "Partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method".
- While passing through the column along with the mobile phase the test material interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test material is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established.
- The test material is a salt. These types of compounds are ionised in solution at each pH value. The HPLC method was therefore performed without buffering of the mobile phase (i.e. neutral pH). Calculations on the pKa values using the Perrin calculation method were not performed.
-Solutions of one reference substance based on soil adsorption data and the test material were analysed. Based on the retention times of the compounds the Koc and log Koc values of the test material were determined.
ANALYTICAL CONDITIONS
- Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
- Detector: Acquity UPLC TUV detector (Waters)
- Column: Acquity UPLC HSS Cyano, 100 mm X 2.1 mm i.d., dp = 1.8 µm (Waters)
- Column temperature: 35 ± 1°C
- Mobile phase A: methanol
- Mobile phase B: water
- Gradient: At times 0 and 8 minutes: 55 % A and 45 % B, at times 15 and 20 minutes 100 % A and 0 % B and at times 20.1 and 22 minutes 55 % A and 45 % B.
- Flow: 0.4 mL/min
- Injection volume: 5 µL
- UV detection: 210 nm
PREPARATION OF THE SOLUTIONS
- Reference substance solution: A stock solution of 4,4’-DDT at concentrations of 1000 mg/L in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The blank solution for 4,4’-DDT was 55/45 (v/v) methanol/water.
- Test solution: A 1000 mg/L stock solution of the test material was prepared in methanol. The stock solution was 100 times diluted with 55/45 (v/v) methanol/water. The final concentration of the test material solution was 10 mg/L. The test material blank solution was 55/45 (v/v) methanol/water.
INJECTIONS
- The reference substance and test material solutions were injected in duplicate. Blank solutions were analysed by single injection. - Key result
- Type:
- Koc
- Value:
- > 430 000
- pH:
- 7
- Matrix:
- Soil (HPLC)
- Key result
- Type:
- log Koc
- Value:
- > 5.63
- pH:
- 7
- Matrix:
- Soil (HPLC)
- Details on results (HPLC method):
- -Determination of the Koc: In the chromatogram of the test material solution, one peak with a retention time of 20.451 minutes was observed. Under the same analytical conditions, the mean retention time of 4,4’-DDT (log Koc = 5.63) was 6.374 minutes. Hence, it was concluded that the log Koc of test material was > 5.63 (Koc > 4.3 x 10^5).
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Under the conditions of this study, the test material was found to have a log Koc value of > 5.63 (equivalent to a Koc value of 430000).
- Executive summary:
The soil adsorption potential of the test material was estimated in accordance with the standardised guidelines OECD 121 and EU Method C.19 under GLP conditions using the HPLC method.
In this method, whilst passing through the column along with the mobile phase the test material interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test material is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established. The test material is a salt which means it is ionised in solution at each pH value. The HPLC method was therefore performed without buffering of the mobile phase (i.e. neutral pH). Calculations on the pKa values using the Perrin calculation method were not performed.
Solutions of one reference substance based on soil adsorption data and the test material were analysed. The reference substance and test material solutions were injected in duplicate. Blank solutions were analysed by single injection. Based on the retention times of the compounds the Koc and log Koc values of the test material were determined.
In the chromatogram of the test material solution, one peak with a retention time of 20.451 minutes was observed. Under the same analytical conditions, the mean retention time of 4,4’-DDT (log Koc = 5.63) was 6.374 minutes.
Under the conditions of this study, the test material was found to have a log Koc value of > 5.63 (equivalent to a Koc value of 430000).
Reference
Description of key information
Under the conditions of this study, the test material was found to have a log Koc value of > 5.63 (equivalent to a Koc value of 430000).
Key value for chemical safety assessment
- Koc at 20 °C:
- 430 000
Additional information
The soil adsorption potential of the test material was estimated in accordance with the standardised guidelines OECD 121 and EU Method C.19 under GLP conditions using the HPLC method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
In this method, whilst passing through the column along with the mobile phase the test material interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test material is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established. The test material is a salt which means it is ionised in solution at each pH value. The HPLC method was therefore performed without buffering of the mobile phase (i.e. neutral pH). Calculations on the pKa values using the Perrin calculation method were not performed.
Solutions of one reference substance based on soil adsorption data and the test material were analysed. The reference substance and test material solutions were injected in duplicate. Blank solutions were analysed by single injection. Based on the retention times of the compounds the Koc and log Koc values of the test material were determined.
In the chromatogram of the test material solution, one peak with a retention time of 20.451 minutes was observed. Under the same analytical conditions, the mean retention time of 4,4’-DDT (log Koc = 5.63) was 6.374 minutes.
Under the conditions of this study, the test material was found to have a log Koc value of > 5.63 (equivalent to a Koc value of 430000).
[LogKoc: 5.63]
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