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Adsorption / desorption

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adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
according to guideline
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
according to guideline
EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Specific details on test material used for the study:
Identification: F-3014
Appearance: White to light yellow powder
Batch No: 290130349
Expiration Date: July 2017
Details on study design: HPLC method:
Burdick & Jackson HPLC-grade reagent water, acetonitrile (ACN), tetrahydrofuran (THF), and methanol (MeOH) were used. The reagent water conformed to ASTM Type II Designation D1193-06
Two method blanks were prepared and concurrently with the test and reference substances to identify any chromatographic peaks originating from the solvents used. One was matrix-matched to the
calibration standards (55% MeOH: 45% H2O) and one was matched to the test substance sample composition (54.9% MeOH: 45% H2O: 0.1% THF).

Mobile Phase Preparation
The mobile phase was prepared in situ by the HPLC system from reservoirs containing methanol and reagent water. The initial HPLC mobile phase composition was 55% MeOH: 45% H2O (v/v). The
mobile phase components were degassed by the instrument prior to use. An aliquot of the eluent leaving the analytical column was collected under the guideline condition of 55:45 (v/v) MeOH: H2O and the pHwas measured using Whatman pH indicator paper. The measured pH of the mobile phase flowing through the column was approximately 6.0.

Test Procedure
Retention times of the test and reference substances were determined using an Agilent Series 1200 HPLC equipped with an Agilent Series 1200 variable wavelength UV detector. Chromatographic
separations were achieved using a Poroshell 120 EC-CN column (100 x 3.0 mm, 2.7 μm particle size). The column temperature was maintained at 40°C ± 0.8°C. The flow rate was 0.500 mL/minute. The
column dead time was determined by injections of the urea calibration reference standard solution prior to and following analysis of F-3014. The six calibration standard were injected (100 μL injection volume each) prior to and after the replicate test substance injections to determine retention time means and their variance over the duration of the HPLC sequence. The test substance solutions were each injected following the initial injections of the calibration standard solutions and were analyzed under the same chromatographic conditions used for the standard solutions.

HPLC Operational Parameters
INSTRUMENT: Agilent Series 1200 High Performance Liquid Chromatograph (HPLC) with an Agilent Series 1200 Variable Wavelength Detector
ANALYTICAL COLUMN: Poroshell 120 EC-CN (100 mm x 3.0 mm, 2.7 um particle size)
STOP TIME: 23.00 minutes
FLOW RATE: 0.500 mL/minute
Solvent A (45.0%): HPLC-grade Reagent Water
Solvent B (55.0%): HPLC-grade Methanol
Time %A %B
0.00 45.0 55.0
8.00 45.0 55.0
15.00 2.0 98.0
18.00 2.0 98.0
18.10 45.0 55.0
23.00 45.0 55.0
UV WAVELENGTH: Reference Standard Injections: 205 nm
Test Substance Injections: 235 nm
Key result
Sample No.:
log Koc
> 5.63 dimensionless
Remarks on result:
the same value was measured for all identified peaks components
Details on results (HPLC method):
- Retention times of reference substances used for calibration:
- Details of fitted regression line (log k' vs. log Koc):
Reference Substance Retention Times, Capacity Factors, and Log KOC Values
Standard Concentration(mg/L) Retention Time(minutes) Capacity Factor (k) Log k Log KOC
Urea 200.0 1.114, 1.111 N/A N/A N/A
Acetanilide 40.0 1.305,1.293 0.173, 0.162 -0.762, -0.790 1.25
Phenol 25.0 1.315, 1.301 0.182, 0.169 -0.740, -0.771 1.32
Naphthalene 10.0 1.748, 1.747 0.571, 0.570 -0.243, -0.244 2.75
Phenanthrene 10.0 2.368, 2.374 1.13, 1.13 0.0525, 0.0546 4.09
DDT 25.0 4.175, 4.179 2.75, 2.76 0.440, 0.440 5.63

- Graph of regression line presented below: Reference standard calibration curve
- Average retention data for test substance:
The three aliquots of the 10.0 mg/L F-3014 solution were sequentially injected. One aliquot of the 50.0 mg/L F-3014 solution was injected to confirm the identity of the test substance peaks. The
F-3014 test substance reproducibly eluted as four discrete peaks on the UV detector following application of a gradient using stronger solvent concentration (MeOH) to force them off the column. The capacity factor (k) for each of the four peaks extrapolated based on their corresponding retention times relative to DDT and the results for the three injections were averaged. The corresponding estimated mean Log KOC for the four test substance peaks was >5.63 for all four peaks. See attached table: Log Adsorption Coefficients (Log KOC) Based on UV Data for F 3014.
Transformation products:
Validity criteria fulfilled:
Under the chromatographic conditions specified, F-3014 eluted as four discrete peaks. The mean
log KOC for each of the peaks is presented in the following table:
Peak Number  Mean Log KOC 
1 >5.63
2 >5.63
3  >5.63
 4 >5.63
Executive summary:

Under the chromatographic conditions specified, F-3014 eluted as four discrete peaks, each corresponding to a mean estimated log KOC value of >5.63.

Description of key information

Under the chromatographic conditions specified, F-3014 eluted as four discrete peaks. The mean

log KOC for each of the peaks is presented in the following table:

Peak Number   Mean Log KOC 








Key value for chemical safety assessment

Koc at 20 °C:
426 580

Additional information

[LogKoc: 5.63]