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Adsorption / desorption

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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
Reference:
Composition 0
Qualifier:
according to
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:
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:
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. certificate)
Remarks:
See study report
Type of method:
HPLC estimation method
Media:
other: HPLC column
Test material information:
Composition 1
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]