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EC number: 617-901-5 | CAS number: 866607-35-4
- Life Cycle description
- Uses advised against
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- Appearance / physical state / colour
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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:
- 29 November 2016 - 01 December 2016
- 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))
- 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))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: European Commission (EC), Technical Guidance Document on Risk Assessment Part III, Chapter 4.3: “Use of (Quantitative) Structure Activity Relationships ((Q)SARs) - Soil and Sediment Sorption”, 2003.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil
- Specific details on test material used for the study:
- - Source and lot/batch No.of test material: I16CB1581
- Expiration date of the lot/batch: 04 April 2019
- Purity test date:98,61%
- Storage condition of test material: at room temperature - Radiolabelling:
- no
- Test temperature:
- 35°C ± 1°C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus:Acquity UPLC system (Waters, Milford, MA, USA)
- Type: Acquity UPLC HSS Cyan
- Type, material and dimension of analytical (guard) column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
- Detection system: Acquity UPLC PDA detector (Waters)
MOBILE PHASES
- Type: 55/45 (v/v) methanol/water
- Experiments with additives carried out on separate columns: no
- pH: 7
- Solutes for dissolving test and reference substances:
For test substance: A 100 mg/L stock solution of the test item was prepared in methanol. In order to dissolve the test item the stock solution was ultrasonicated for 5 minutes. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The final concentration of the test item solution was 10.0 mg/L. The test item blank solution was 55/45 (v/v) methanol/water.
For reference substance: A stock solution of 4,4’-DDT at a concentration of approximately 1 g/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 the mixture of reference substance was 55/45 (v/v) methanol/water.
REFERENCE SUBSTANCES
- Identity: 4,4’-DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10.0 mg/L
- Quantity of reference substances: 1 g/L
REPETITIONS
- Number of determinations: The reference substance and test item solutions were injected in duplicate. Blank solutions were analysed by single injection.
EVALUATION
- Calculation of capacity factors k': from retention time of reference items, the test item, and then on-sorbed chemical item
- Determination of the log Koc value: a correlation of log k' versus log Koc of the reference items is plotted using linear regression - the log k' value of the test item is then used to calculate its log Koc value - Key result
- Type:
- Koc
- Value:
- > 430 000 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Matrix:
- UPLC column
- Key result
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Matrix:
- UPLC column
- Details on results (HPLC method):
- Retention times of reference substances used for calibration: 7.794 minutes
In the chromatogram of the test item solution, one peak with a retention time of 12.908 minutes was observed. Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 7.794 minutes. Hence, the Koc and log Koc values of test item were inferred to be greater than that of the reference substance. - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of JNJ-39453349-AAA (T003066). The Koc and log Koc value of the test item at neutral pH and 35°C were >4.3E+5 and > 5.63 respectively.
Reference
Description of key information
The determination of the adsorption coefficient (Koc) of JNJ-39453349-AAA (T003066) was performed according to the OECD guideline 121 (Reingruber, 2016). The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of JNJ-39453349-AAA (T003066). The Koc and log Koc values of the main component of test item at neutral pH and 35°C were > 4.3E05 and >5.63 respectively.
Key value for chemical safety assessment
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