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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2016-07-12 to 2016-07-13
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
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:
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:
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)
Type of method:
HPLC estimation method
Media:
other: HPLC column
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Batch n°: A15JB2997
- Analytical purity: 97.5% (GC)
- Expiration date: 2016-10-21 (re-test date)

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition: at room temperature
- Stability under storage conditions: until retest date
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 TUV detector (Waters)
- 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: 210 nm (UV)
- Column temperature: 35°C x 1°C
- Injection volume: 5 µL
- Flow: 0.4 mL/min

MOBILE PHASES
- Type: 55/45 (v/v) methanol/water
- Experiments with additives carried out on separate columns: no
- Solutes for dissolving test and reference substances:
* Solution of the unretained compound:
Diluent solvent/methanol: A 5.0 g/L stock solution of formamide (99.2%, [75-12-7], Alfa Aesar, Karlsruhe, Germany) in methanol was used. The stock solution was diluted a 10 times in methanol. The formamide blank solution was methanol.
* Reference substance solutions:
Dilution solvent methanol: Stock solutions of the reference substances at concentrations of approximately 1 g/L in methanol were used. The stock solutions were diluted a 100 times in methanol. The blank solution for the mixture of reference substances was methanol.
* Test solution:
The test item blank solution was methanol or 55/45 (v/v) methanol/water

DETERMINATION OF DEAD TIME
- Method: by means of homologous series

REFERENCE SUBSTANCES
- Identity: Acetanilide; Monuron; 2,5-Dichloroaniline; Naphthalene; Benzoic acid phenylester; Fenthion; Phenanthrene; 4,4’-DDT

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10 mg/L.
- Quantity of reference substances: 1 g/l in methanol
- Intervals of calibration: no data

REPETITIONS
- Number of determinations: 2 times (test item solution), 1 time (blank solution)

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


Analytical monitoring:
no
Details on sampling:
-Injection volume of 5 µL, as in regular HPLC
-The reference substance and test item solutions were injected in duplicate. Blank solutions were analysed by single injection.
Key result
Type:
Koc
Value:
950 dimensionless
pH:
7
Key result
Type:
log Koc
Value:
2.98 dimensionless
pH:
7
Details on results (HPLC method):
Using dilution solvent 55/45 (v/v) methanol/water:
- Retention times (tr,1 and tr, 2) of reference substances used for calibration:
* Formamide (t=0):
tr,1: 0.697 min; tr,2: 0.696 min
* Acetanilide:
tr,1: 0.919 min.; tr,2: 0.923 min.
* Monuron:
tr,1: 1.139 min.; tr,2: 1.139 min.
* 2,5-Dichloroaniline:
tr,1: 1.312; tr,2: 1.316 min.
* Nafphthalene:
tr,1: 1.530 min.; tr,2: 1.533 min.
* Benzoic acid phenylester:
tr,1: 1.809 min; tr,2: 1.812 min.
* Fenthion:
tr,1: 2.472 min.; tr,2: 2.474 min.
* Phenanthrene:
tr,1: 2.729 min; tr,2: 2.733 min.
* 4,4'-DDT:
tr,1: 6.960 min; tr,2: 6.951 min.

-Retention time of degradation products
TI206791-Peak2 (degradation product 1): tr,1= 0.976; tr,2= 0.976
TI206791-Peak3 (degradation product 2): tr,1= 1.025; tr,2= 1.025
TI206791-Peak4 (degradation product 3): tr,1= 1.203; tr,2= 1.203
TI206791-Peak5 (degradation product 4): tr,1= 1.295; tr,2= 1.295
TI206791-test item*: tr,1=1.650; tr,2=1.649
*As the test item was already highly degraded, this value is not included in the determination of the adsorption coefficient of the test item.


- Details of fitted regression line (log k' vs. log Koc): log k’ = 0.328 x log Koc – 0.830 (r = 0.98, n = 16)
- Graph of regression line attached: yes
- Average retention data for test substance: 1.650 min
- Koc test substance = 8.9 x 10^2
Transformation products:
yes
Remarks:
degradation products identified in terms of peaks (see details on HPLC results)

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. Therefore, the adsorption coefficient was determined at a neutral pH.

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-118872-AAA (T000749).

The Koc and log Koc values of the test item (using methanol as a dilution solvent) and the degradation products (using 55/45 (v/v) methanol/water as a dilution solvent) of the test item at neutral pH were:
TI206791 - test item: Koc = 950; log Koc = 2.98
TI206791- degradation peak 1: Koc = 21; log Koc = 1.32
TI206791- degradation peak 2: Koc = 35; log Koc = 1.54
TI206791- degradation peak 3: Koc = 130; log Koc = 2.11
TI206791- degradation peak 4: Koc = 220; log Koc = 2.33

Description of key information

The adsorption coefficient (Koc) of JNJ-118872-AAA (T000749) was calculated using the HPLC method (Reingruber, 2017). As per this study, the Koc and log Koc values of the test item in neutral pH was calculated to be 950 and 2.98 respectively. Results of this study are reliable without restriction.

Key value for chemical safety assessment

Koc at 20 °C:
950

Additional information

[LogKoc: 2.98]