Registration Dossier
Registration Dossier
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EC number: 701-407-2 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline 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))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil
- Radiolabelling:
- no
- Details on study design: HPLC method:
- Reference substance solutions
A stock solution of the reference substance 4,4’-DDT at a concentration of 1108 mg/L in methanol was
used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/0.1 M
phosphate buffer pH 7.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/0.1 M
phosphate buffer pH 7.
Test solution
A 1000 mg/L stock solution of the test item was prepared in methanol. The stock solution
was was diluted to obtain an end solution of 55/45 (v/v) methanol/0.1 M phosphate buffer
pH 7. The final concentration of the test item solution was 140 mg/L.
The test item blank solution was was diluted to obtain an end solution of 55/45 (v/v) methanol/0.1 M phosphate buffer pH 7.
Injections
The reference substance and test item solutions were injected in duplicate. Blank solutions
were analysed by single injection.
According to the guidelines, the determination of the Koc for test items that are ionized for at least 10% within pH 5.5 to 7.5 should be performed with both the ionized and non-ionized
form. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA,
USA). Based on the calculations, the HPLC method was performed at pH 7.
Solutions of one reference substance based on soil adsorption data and the test item were analysed. Based on the retention times of the compounds the Koc and log Koc values of the
test item were determined. - Sample No.:
- #1
- Type:
- Koc
- Value:
- > 430 000 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Sample No.:
- #1
- Phase system:
- soil-water
- Type:
- Kp
- Value:
- > 9.75 - < 11.02 dimensionless
- Temp.:
- 35
- pH:
- 7
- Details on results (HPLC method):
- Calculation of pKa values
The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method:
Basic
RNH3+ pKa 11.02
RNH3+ pKa 10.41
RRNH2+ pKa 10.35
RRNH2+ pKa 9.75
Determination of the Koc
UPLC-UV chromatograms of the test item solution and the corresponding blank are shown in Figure 4. In the chromatogram of the test item solution, a cluster of peaks with a retention time from 26.0 to 28.0 minutes was observed.
Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 7.2 minutes. Hence, it was concluded that the log Koc of test item was > 5.63 (Koc > 4.27x10over5). - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of PACM BADGE adduct.
The Koc and log Koc value of the test item at pH 7 was Koc >4.3x10^5 and log Koc > 5.63. - Executive summary:
The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of PACM BADGE adduct.
The Koc and log Koc value of the test item at pH 7 was Koc >4.3x10^5 and log Koc > 5.63.
Reference
Description of key information
The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of PACM BADGE adduct.
The Koc and log Koc value of the test item at pH 7 was Koc >4.3x10^5 and log Koc > 5.63.
Key value for chemical safety assessment
- Koc at 20 °C:
- 430 000
Additional information
[LogKoc: 5.63]
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