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

2016-04-20 to 2016-04-20

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

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:

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:

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 OF TEST MATERIAL
- Analytical purity: 98.0 to 102.0% (99.7% based on chromatographic purity HPLC and chromatographic Purity GC)
- Batch n°: I15AB0305
- Expiration date: 2017-01-23 (re-test date)
- Purity test date: 2015-02-19 (certificate of analysis release date)

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition: at room temperature
- Stability under storage conditions: Analysis of stability, homogeneity and concentration of the test item under test conditions were not
performed as part of this study.

Radiolabelling:

no

Test temperature:

Column temperature: 35°C ± 1 °C

Details on study design: HPLC method:

EQUIPMENT
- Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
- Acquity UPLC TUV detector (Waters)
- Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
- Column temperature: 35°C+/-1°C
- Flow: 0.4 mL/min
- Injection volume: 5 µL
- UV detection: 210 nm

MOBILE PHASES
- Type: Mobile phase A: Methanol B: Water
- Gradient:
* 0min 55(%A) 45(%B)
* 8min 55(%A) 45(%B)
* 8.1min 100(%A) 0(%B)
* 10.5min 100(%A) 0(%B)
* 10.6min 55(%A) 45(%B)
* 15min 55(%A) 45(%B)
- Reference substance solutions: A stock solution of the reference substance 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 reference substance was 55/45 (v/v) methanol/water.
- Test solution: A 1000 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.

REFERENCE SUBSTANCES
Identity: 4,4’-DDT

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

EVALUATION
- Calculation of capacity factors k': not applicable
- Determination of the log Koc value: not applicable

Key result

Type:

Koc

Value:

> 427 000 L/kg

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 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 > 4.27E+5).

No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 – 14 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-42808415-AAA (T003422). The log Koc value of the test item at neutral conditions was estimated to be >5.63 (Koc value > 4.27E+5) using the HPLC estimation method according to OECD guideline 121. The results of the test can be considered reliable without restriction.

Description of key information

This endpoint is covered with a GLP-study (Ciric, 2016) performed according to standard test guideline OECD 121.

The log Koc value of T003422 at neutral conditions was estimated to be >5.63 (Koc value > 4.27 x 10^5).

Key value for chemical safety assessment

Koc at 20 °C:

427 000

Additional information

[LogKoc: > 5.63]