Fluorobenzene

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-05 24 to 2017-05-24

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Test guideline 1

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

Test guideline 2

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

Test guideline 3

Qualifier:

according to guideline

Guideline:

other: European Commission (EC), Technical Guidance Document on Risk Assessment

Version / remarks:

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

Test guideline 4

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD guideline 117: "Partition coefficient (n-octanol/water), high performance liquid (HPLC) method"

Deviations:

not specified

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

other: HPLC column

Test material

Test material information

Constituent 1

Reference substance name:

Fluorobenzene

EC Number:

207-321-7

EC Name:

Fluorobenzene

Cas Number:

462-06-6

Molecular formula:

C6H5F

IUPAC Name:

fluorobenzene

Test material form:

liquid

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:
* batch: M15FB2364
* test item number: 207617/A
- Expiration date of the lot/batch: 2017-08-12 (retest date)
- Purity: 100% (based on GC)
- Puriy test date: 2017-06-14 (certificate release date)

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:At room temperature
- Stability under test conditions: Stable

Radiolabelling:

no

Study design

Test temperature:

35°C ± 1°C

HPLC method

Details on study design: HPLC method:

EQUIPMENT
- Apparatus: Acquity UPLC system (Waters, Milford, MA, USA)
- Type: Acquity UPLC PDA 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)

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 was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The 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 were used. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/water.
* Test solution:
A 2000 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 20.0 mg/L.
The test item blank solution was 55/45 (v/v) methanol/water.

REFERENCE SUBSTANCES
- Identity: combined reference solution containing Acetanilide, Monuron, 2,5-Dichloroaniline, Napthalene, Fenthion, Phenanthrene and 4,4'-DDT

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 20 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

Batch equilibrium or other method

Analytical monitoring:

no

Results and discussion

Adsorption coefficient

Adsorption coefficient 1

Key result

Type:

Koc

Value:

ca. 59 dimensionless

pH:

7

Temp.:

35 °C

Adsorption coefficient 2

Key result

Type:

log Koc

Value:

ca. 1.77 dimensionless

pH:

7

Temp.:

35 °C

Results: HPLC method

Details on results (HPLC method):

- Retention times of reference substances used for calibration:
* Formamide (t0):
tr,1: 0.662; tr,2: 0.663
* Acetanilide:
tr,1: 0.883; tr,2: 0.885
* Monuron:
tr,1: 1.093; tr,2: 1.096
* 2,5-Dichloroaniline:
tr,1: 1.250; tr,2: 1.251
* Naphtalène:
tr,1: 1.461; tr,2: 1.463
* Fenthion:
tr,1: 2.345; tr,2: 2.345
* Phenanthrene:
tr,1: 2.592; tr,2: 2.594
* 4,4'-DDT:
tr,1: 6.546; tr,2: 6.540
- Details of fitted regression line (log k' vs. log Koc): log k’ = 0.325 x log Koc – 0.831 (r = 0.98, n = 14)
- Average retention data for test substance: 1.031 minutes

Results: Batch equilibrium or other method

Transformation products:

not measured

Any other information on results incl. tables

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.

Applicant's summary and conclusion

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-7820254-AAA (Fluorobenzene). Based on this test, the Koc and log Koc values of the test item at neutral pH were 59 and 1.77 respectively. Results of this study are reliable without restrictions.