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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Remarks:
Adsorption Coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental starting date: 03 January 2017 Experimental completion date: 06 January 2017
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))
Version / remarks:
Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.
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))
Version / remarks:
Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008
Deviations:
no
Principles of method if other than guideline:
HPLC screening method
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Remarks:
HPLC screening method
Media:
other: Test item (0.1038 g) was diluted to 10 mL with tetrahydrofuran to give a concentration of 10.4 g/L.
Specific details on test material used for the study:
Appearance/Physical state: clear amber viscous liquid
Purity: 100% product
Expiry date: 24 June 2018
Storage conditions: room temperature, in the dark
Radiolabelling:
no
Test temperature:
Column temperature: 30 °C
Details on study design: HPLC method:
Test System

The determination was carried out using the HPLC screening method, designed to be compatible with Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.

The test system utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used.

Performance of the Test

Preparation of dead time solution
The dead time was determined by measuring the retention time of formamide (purity* 99.94%) at 622 mg/L solution in methanol:water (55:45 v/v).

Preparation of reference standard solutions
Solutions of reference standards (see following table) were prepared in methanol.
Standard Purity (%)* Concentration (mg/L)
Acetanilide 99+ 109
Atrazine 99.1 102
Isoproturon >98.0 114
Triadimenol 98.0 107
Linuron 99.7 104
Naphthalene 99+ 124
Endosulfan-diol 99.9 108
Fenthion 97.9 102
-Endosulfan 99.6 109
Phenanthrene ≥99.5 105
Diclofop-methyl 99.1 104
DDT 98.7 106
* Value quoted by supplier

Preparation of sample solution
Test item (0.1038 g) was diluted to 10 mL with tetrahydrofuran to give a concentration of
10.4 g/L.
Determination of retention time

The sample, dead time and reference standard solutions were injected in duplicate using the following HPLC parameters:

HPLC System : Agilent Technologies 1200, incorporating workstation and autosampler
Detectors : Agilent variable wavelength detector (VWD) and Polymer Laboratories evaporative light scattering detector 2100 (ELSD)
Column : Waters XSelect HSS CN 5µm (150 x 4.6 mm id)
Column temperature : 30 °C
Mobile phase : methanol:water (55:45 v/v)
pH of mobile phase : 6.3
Flow-rate : 1.0 mL/min
Injection volume : 10 µL
VWD detector wavelength : (dead time and reference standards) 210 nm
ELSD parameters : Nebuliser temperature: 40 °C
(sample) evaporator temperature: 80 °C
gas flow: 1.0 L/min

The mobile phase was ramped to 100% tetrahydrofuran shortly after the elution of the last reference standard in order to elute any highly retained test item components. This was carried out for the sample and sample blank injections only.



Evaluation of Data



Capacity factor

The capacity factor was determined using Equation 1.

Equation 1

k' = t r - t 0 divided by t 0

where:
k′ = capacity factor
tr = retention time (min)
t0 = dead time (min)
Construction of the calibration curve

A correlation of log k' versus log Koc of the reference items was plotted using linear regression (Figure 1). The capacity factors (k') for the reference items were calculated from the retention time data of the dead time and reference item solutions. Log10 Koc values of the reference standards are those quoted in Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.

Adsorption coefficient

The capacity factor of the test item was calculated using Equation 1. The log10 Koc was calculated using Equation 2 with reference to the calibration curve.

Equation 2
log10 Koc = log 10 k' – A divided by B
where:
Koc = adsorption coefficient
k' = capacity factor
A = intercept of the calibration curve
B = slope of the calibration curve
Analytical monitoring:
yes
Key result
Sample No.:
#1
Type:
log Koc
Value:
ca. 4.88 - ca. 5.63 other: log10 Koc 4.88 to >5.63.
Temp.:
30 °C
Remarks on result:
other: log10 Koc 4.88 to >5.63.
Details on results (HPLC method):
Results

Typical chromatography is presented in the attached Appendix 1.
Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Koc values for the reference standards are shown in the following table:

Standard Retention Mean Retention Capacity Log10 Log10

Time (mins) Time (mins) Factor (k') k' Koc

Injection 1 Injection 2

Formamide 1.987 1.987 1.987 - - -
(dead time)
Acetanilide 2.724 2.722 2.723 0.371 -0.431 1.25
Atrazine 3.748 3.743 3.746 0.885 -5.29 x 10-2 1.81
Isoproturon 4.020 4.015 4.017 1.02 9.44 x 10-3 1.86
Triadimenol 5.456 5.466 5.461 1.75 0.243 2.40
Linuron 5.638 5.645 5.642 1.84 0.265 2.59
Naphthalene 4.854 4.850 4.852 1.44 0.159 2.75
Endosulfan-diol 7.089 7.079 7.084 2.57 0.409 3.02
Fenthion 8.411 8.404 8.407 3.23 0.509 3.31
-Endosulfan 12.060 12.062 12.061 5.07 0.705 4.09
Diclofop-methyl 13.003 13.003 13.003 5.55 0.744 4.20
Phenanthrene 9.168 9.170 9.169 3.62 0.558 4.09
DDT 26.055 26.055 26.055 12.1 1.08 5.63

The calibration curve from which the sample results were taken from is shown as Figure 1.

Adsorption Coefficient

The retention times, capacity factor and log10 Koc value determined for the sample are shown in the following table:

Peak Injection Retention Time (mins) Capacity Factor (k') L og10 k' Log10 Koc Mean Log10 Koc
1 1 18.657 8.39 0.924 4.89 4.88
2 18.467 8.29 0.919 4.87
2 1 ≥33.117 >12.1 >1.08 >5.63 >5.63
2 ≥33.120 >12.1 >1.08 >5.63

Overall log10 Koc range: 4.88 to >5.63
Adsorption coefficient range: 7.55 x 104 to >4.27 x 105
Validity criteria fulfilled:
yes
Conclusions:
The adsorption coefficient of the test item has been determined to be in the range 7.55 x 104 to >4.27 x 105, log10 Koc 4.88 to >5.63.
Executive summary:

Adsorption Coefficient. In the range 7.55 x 104 to >4.27 x 105, log10 Koc 4.88 to >5.63, using the HPLC screening method, designed to be compatible with Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.

Description of key information

The adsorption coefficient of the test item has been determined to be in the range 7.55 x 104 to >4.27 x 105, log10 Koc 4.88 to >5.63.

Key value for chemical safety assessment

Koc at 20 °C:
427 000

Additional information

Adsorption Coefficient. In the range 7.55 x 104 to >4.27 x 105, log10 Koc 4.88 to >5.63, using the HPLC screening method, designed to be compatible with Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.

[LogKoc: 4.88]

[LogKoc: 5.63]