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EC number: 800-253-4 | CAS number: 1419212-73-9
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:
- 11 to 15 August 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: guideline study under GLP
- 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))
- 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))
- Principles of method if other than guideline:
- adsorption coefficient should be carried out on substances in their ionized and unionized forms, where applicable. However, the dissociation constants of certain functional groups found in the test item made it impossible to satisfy this criterion; for some of the test item constituents, testing would be required at pH 12 or greater.
As a consequence of this, for some constituents one of the functional groups will always be present in its ionized form. Therefore, as pH 12 or above is outside the environmentally relevant pH range for this test and also experimentally impractical, testing was carried out at approximately neutral pH. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Details on study design: HPLC method:
- EHPLC System : Agilent Technologies 1200 incorporating workstation
Column : XSelect HSS CN (150 x 4.6 mm id)
Column temperature : 30 ºC
Mobile phase : Methanol:purified water (55:45 v/v)*
pH of mobile phase : 7.0
Flow-rate : 1.0 mL/min
Injection volume : 10 μl
UV detector wavelength : Dead Time and Reference Standards: 210 nm
ELS detector : Sample:
Nebulizer temperature: 70 °C
Evaporator temperature 80 °C
Gas flow: 1 L/min
DETERMINATION OF DEAD TIME
- Method: by inert substance (formamide [purity* 99.94%, 604 mg/L solution in methanol:purified water (55:45 v/v)]) which is not retained by the column
- Dead time: retention 1.978 min
REFERENCE SUBSTANCES
- Identity: Acetanilide, Atrazine, Isoproturon,,Aniline, Triadimenol, Linuron, Naphthalene, Endosulfan-diol, Fenthion, alpha-Endosulfan, Phenanthrene, Diclofop-methyl, DDT - Type:
- log Koc
- Value:
- > 5.63
- Remarks on result:
- other: retention time of all substance peaks > 30 min
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: see table
- Details of fitted regression line:
Correlation coefficients (r): 0.921
Slope: 0.344
Intercept: 0.752
- Average retention data for test substance: > 30 min - Validity criteria fulfilled:
- yes
- Conclusions:
- The logKoc of the substance is > 5.63
- Executive summary:
A determination of the Koc of the substance using the HPLC method gave a value of the logKoc of > 5.63 (the retention time of all peaks was > 30 min). Elution was only possible after increasing the mobile phase to 100% methanol (after elution of DDT)
- Endpoint:
- adsorption / desorption
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Standard QSAR used in a worst case approach. Validation information on QSAR available
- Justification for type of information:
- calculation with KOCWIN (v2.00) performed with representative components
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- calculation with KOCWIN (v2.00) performed with representative components
- GLP compliance:
- no
- Type:
- log Koc
- Value:
- >= 5.5 - <= 6.7
- Conclusions:
- The calculated logKoc is 5.5-6.7
- Executive summary:
The Koc has been calculated by the QSAR based on MCI included in the KOCWIN model (vs 2.00) and is calculated to be between 5.5 and 6.7.
- Endpoint:
- adsorption / desorption
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Standard QSAR used in a worst case approach. Validation information on QSAR available
- Justification for type of information:
- calculation with KOCWIN (v2.00) performed with representative components
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- calculation with KOCWIN (v2.00) performed with representative components
- GLP compliance:
- no
- Type:
- log Koc
- Value:
- >= 5 - <= 5.7
- Conclusions:
- The calculated logKoc is 5.0-5.7
- Executive summary:
The Koc has been calculated by the QSAR based on logPow included in the KOCWIN model (vs 2.00) and is calculated to be between 5.0 and 5.7.
Referenceopen allclose all
Standard |
Retention Time (mins) |
Retention Time (mins) Mean |
Capacity Factor (k) |
Log10 k |
Log10 Koc |
||||||
|
Injection 1 |
Injection 2 |
|
|
|
|
|||||
Acetanilide |
2.721 |
2.721 |
2.721 |
0.376 |
-0.425 |
1.25 |
|||||
Atrazine |
3.790 |
3.790 |
3.790 |
0.916 |
-0.038 |
1.81 |
|||||
Isoproturon |
4.048 |
4.048 |
4.048 |
1.05 |
0.020 |
1.86 |
|||||
Aniline |
2.551 |
2.556 |
2.554 |
0.291 |
-0.536 |
2.07 |
|||||
Triadimenol |
5.569 |
5.569 |
5.569 |
1.82 |
0.259 |
2.40 |
|||||
Linuron |
5.578 |
5.578 |
5.578 |
1.82 |
0.260 |
2.59 |
|||||
Naphthalene |
4.801 |
4.806 |
4.804 |
1.43 |
0.155 |
2.75 |
|||||
Endosulfan-diol |
6.876 |
6.871 |
6.874 |
2.48 |
0.394 |
3.02 |
|||||
Fenthion |
8.397 |
8.392 |
8.395 |
3.24 |
0.511 |
3.31 |
|||||
α-Endosulfan |
11.822 |
11.822 |
11.822 |
4.98 |
0.697 |
4.09 |
|||||
Diclofop-methyl |
12.891 |
12.896 |
12.894 |
5.52 |
0.742 |
4.20 |
|||||
Phenanthrene |
9.106 |
9.116 |
9.111 |
3.61 |
0.557 |
4.09 |
|||||
DDT |
25.933 |
25.962 |
25.948 |
12.1 |
1.08 |
5.63 |
|||||
see attachment
see attachment
Description of key information
The experimental value for the logKoc is > 5.63. The substance is surface active and QSAR predictions show very high values (>6.7).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 000 000
Additional information
For risk assessment the Koc will be set to the maximum value (indicated in EUSES) that will lead to reliable exposure assessment. This value is indicated as the key value above.
[LogKoc: 6.0]
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