3β-hydroxyandrost-5-en-17-one acetate

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:

2017-05-18 to 2017-05-18

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

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:

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)

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: M16GB2547
- Expiration date of the lot/batch: 01 July 2018 (retest date)
- Purity test date: 2016-08-28 (certificate of analysis release date)

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: Acquity UPLC system (Waters, Milford, MA, USA).
- Type: UPLC
- 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).
- Column temperature 35°C ± 1°C
- Detector: Acquity UPLC TUV detector (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 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: 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:

4.78 dimensionless

pH:

7

Remarks on result:

other: mean of 2 analyses

Key result

Type:

Koc

Value:

60 000 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: 0.678 min; tr,2: 0.677 min
* Acetanilide:
tr,1: 0.910 min.; tr,2: 0.911 min.
* Monuron:
tr,1: 1.136 min.; tr, 2: 1.137 min.
* 2,5-Dichloroaniline:
tr,1: 1.313; tr,2: 1.315 min.
* Naphtalene:
tr,1: 1.537 min.; tr,2: 1.539 min.
* Benzoic acid phenylester:
tr,1: 1.824 min; tr,2: 1.826 min.
* Fenthion:
tr,1: 2.496 min.; tr,2: 2.502 min.
* Phenanthrene:
tr,1: 2.769 min; tr,2: 2.775 min.
* 4,4'-DDT:
tr,1: 7.108 min; tr,2: 7.115 min.
- Details of fitted regression line (log k' vs. log Koc): slope = 0.327, intercept = -0.802, coefficient of regression = 0.98; equation: log k’ = 0.327 x log Koc – 0.802 (r = 0.98, n = 16).
- Average retention data for test substance: 4.560 min
- Koc for the test substance = 6.0 x 10^4

Transformation products:

not measured

Calculation of pKa values:

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-adsoprtion-reference data was applied for the determination of the adsorption coefficient (Koc) of JNJ-83317-AAA (T008506). The mean log Koc of T008506 at neutral pH was determined to be 4.78 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, 2017) performed according to standard test guideline OECD 121. The mean log Koc of T008506 was determined to be 4.78 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:

60 000