2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene

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:

2015-09-27 to 2015-09-27

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

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 (incl. QA statement)

Remarks:

See study report

Type of method:

HPLC estimation method

Media:

other: HPLC column

Specific details on test material used for the study:

- Source and lot/batch No.of test material: M14KB4863
- Expiration date of the lot/batch:10 November 2017
- Purity:100.5% (based on HPLC assay)
- Storage condition of test material:At room temperature

Radiolabelling:

no

Test temperature:

35°C +/- 1°C

Details on study design: HPLC method:

- Analytical conditions
Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
Detector: Acquity UPLC TUV detector (Waters)
Column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
Column temperature: 35°C +/- 1°C
Mobile phase A: 55/45 (v/v) methanol/water B: methanol

-A gradient was applied in order to elute components with log Koc > 5.63 from the column. The reference compound was eluted in the isocratic part of the method.
time in minutes = 0 %A = 100 %B = 0
time in minutes = 8 %A = 100 %B = 0
time in minutes = 10 %A = 0 %B = 100
time in minutes = 13 %A = 0 %B = 100
time in minutes = 13.1 %A = 100 %B = 0
time in minutes = 16 %A = 100 %B = 0

Flow: 0.4 ml/min
Injection volume: 5 µl
UV detection: 210 nm


-Reference substance solutions:A stock solution of the reference substance at a concentrations of approximately 1 g/l in methanol was used. The stock solution was diluted by a factor of 100 with 55/45 (v/v) methanol/water. The blank solution for the reference substance was 55/45 (v/v) methanol/water.

-Reference substances: 4,4’-DDT

-Test solution
A 2000 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 25 minutes. The stock solution was diluted by a factor of 200 with 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

-Injections
The reference substance and test item solutions were injected in duplicate. Blank solutions were analysed by single injection.

- 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

Analytical monitoring:

no

Key result

Type:

Koc

Value:

> 430 000 dimensionless

pH:

7

Key result

Type:

log Koc

Value:

> 5.63 dimensionless

pH:

7

Details on results (HPLC method):

In the chromatogram of the test item solution, one peak with a retention time of 10.2 minutes was observed.
Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 7.23 minutes.

No pKa values for acidic and basic groups in the molecular structure of the test item were calculated.

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-39453193-AAA (T003063).

The Koc and log Koc values of the test item at neutral pH were >430000 and >5.63 respectively.

Description of key information

This endpoint is covered with a GLP-study (Brekelmans, 2016) performed according to standard test guideline OECD 121. The mean log Koc of T003063 was determined to be 5.63 using the HPLC estimation method. The partition coefficients in soil, sediment, suspended matter and raw sewage sludge were calculated from the Koc value and the fraction of organic carbon in the compartment as stipulated in the ECHA guidance Chapter 16 - Table R.16-11.

Key value for chemical safety assessment

Koc at 20 °C:

430 000