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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2015-09-02 to 2015-09-02
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
- Source and lot/batch No.of test material: A14JB3442
- Expiration date of the lot/batch: 2016-09-30 (retest date)
- Purity test date: 2015-02-18

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
Radiolabelling:
no
Test temperature:
column temperature 35°C ± 1°C
Details on study design: HPLC method:
EQUIPMENT
- Apparatus: Alliance separation module 2695 (Waters, Milford, MA, USA), Dual absorbance detector 2487 (Waters).
- Type: UPLC.
- Type, material and dimension of analytical (guard) column: Hypersil BDS-CN, 150 mm x 4.6 mm i.d., dp = 5 µm (Thermo Fischer Scientific, Waltham, MA, USA).
- Column temperature 35°C ± 1°C
- Detector: Dual λ Absorbance Detector 2487 (Waters)
- Detection system: 210 nm (UV)

MOBILE PHASES
- Type: 55/45 (v/v) methanol/water
- Solutes for dissolving test and reference substances:
*Solution of the unretained compound: A 5.0 g/l stock solution of formamide (99.2%, [75-12-7], Alfa Aesar, Karlsruhe, Germany) in methanol, stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water.
Formamide blank solution was 55/45 (v/v) methanol/water.
*Reference substance solutions: Stock solutions of the reference substances at concentrations of approximately 1 g/l in methanol. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water.
Blank solution for the mixture of reference substances was 55/45 (v/v) methanol/water.
* Test solution: 1000 mg/l stock solution of the test item prepared in methanol. The stock solution was diluted by a factor of 100 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.

REFERENCE SUBSTANCES
- Identity: Acetanilide, Monuron, 2,5-Dichloroaniline, Napthalene, Benzoic acid phenylester, Fenthion, Phenanthrene and 4,4'-DDT

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10 mL/min
- 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 thenon-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:
log Koc
Value:
2 dimensionless
pH:
7
Remarks on result:
other: mean of 2 analyses
Key result
Type:
Koc
Value:
100 dimensionless
pH:
7
Details on results (HPLC method):
- Retention times (tr,1 and tr,2) of reference substances used for calibration:
* Formamide (t=0):
tr,1: 1.995 min; tr,2: 1.996 min
* Acetanilide:
tr,1: 2.136 min.; tr,2: 2.137 min.
* Monuron:
tr,1: 2.276 min.; tr, 2: 2.278 min.
* 2,5-Dichloroaniline:
tr,1: 2.397; tr,2: 2.400 min.
* Naftaleen:
tr,1: 2.500 min.; tr,2: 2.503 min.
* Benzoic acid phenylester:
tr,1: 2.542 min; tr,2: 2.544 min.
* Fenthion:
tr,1: 2.894 min.; tr,2: 2.899 min.
* Phenanthrene:
tr,1: 3.005 min; tr,2: 3.008 min.
* 4,4'-DDT:
tr,1: 4.240 min; tr,2: 4.250 min.
- Details of fitted regression line (log k' vs. log Koc): slope = 0.268, intercept = -1.37, coefficient of regression = 0.97; equation: log k’ = 0.268 x log Koc – 1.37 (r = 0.97, n = 16).
- Average retention data for test substance: 2.286 min
Transformation products:
not measured

Calculation of pKa values:

The following pKa values for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method:

Acidic:

(AR)NHCOR: pKa 17.82

Basic:

(AR)NHCOR: pKa -1.33

RARN(R1R2): pKa -3.09

Based on these values, it was concluded that the test item is not ionized between pH 1 and 14 and that therefore the mobile phase does not need to be buffered (i.e. neutral pH).

Validity criteria fulfilled:
yes
Conclusions:
The HPLC method using soil-adsoprtion-reference data was applied for the determination of the adsorption coefficient (Koc) of JNJ-119717-AAA (T001036). The mean log Koc of T001036 at neutral pH was determined to be 2.00 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 (Brekelmans, 2016) performed according to standard test guideline OECD 121. The log Koc of the test substance was determined to be 2.0 using the HPLC estimation method. Based on the relatively low logKoc no significant adsorption to soil or sediment is expected.

Key value for chemical safety assessment

Koc at 20 °C:
100

Other adsorption coefficients

Type:
log Kp (solids-water in sediment)
Value in L/kg:
0.7
at the temperature of:
20 °C

Other adsorption coefficients

Type:
log Kp (solids-water in soil)
Value in L/kg:
0.3
at the temperature of:
20 °C

Other adsorption coefficients

Type:
log Kp (solids-water in suspended matter)
Value in L/kg:
1
at the temperature of:
20 °C

Additional information

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 REACH guidance Chapter 16 - Table R.16 -11.

[LogKoc: 2.0]