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Reference
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.

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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