D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, 2,3,4,6-tetraacetate, (1S)-

Adsorption / desorption

Link to relevant study record(s)

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.