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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
10 August 2017 - 11 December 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.
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:
Regulation (EC) 440/2008 of 30 May 2008
Deviations:
no
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:
22 Jan 2001
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
no
Test temperature:
25 °C ± 1 °C
Details on study design: HPLC method:
EQUIPMENT
- Apparatus: HPLC
- Type: Agilent 1260 HPLC system
- Type, material and dimension of analytical (guard) column: Column - EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm. Guard column - None
- Detection system: PDA detector

MOBILE PHASES
- Type: isocratic elution
- Experiments with additives carried out on separate columns: yes / no
- pH: 6.88
- Solutes for dissolving test and reference substances: 55 % methanol, 45 % 0.01 M phosphate buffer

DETERMINATION OF DEAD TIME
- Method: The dead time t0 was measured by means of homologous series containing an inert substances which is not retained by the column. Sodium nitrate was included in the used reference mix

REFERENCE SUBSTANCES
- Identity: Sodium nitrate (EC: 231-554-3 , for dead time determination), Phenol (EC: 203-632-7), Isoproturon (EC: 251-835-4), Naphthalene (EC: 202-049-5), 1,2,3-Trichlorobenzene (EC: 201-757-1), Phenanthrene (EC: 201-581-5), 4.4'-DDT (EC: 200-024-3)

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 81.6 mg/l
- Quantity of reference substances: Sodium nitrate (71.68 mg/l), Phenol (19.85 mg/l), Isoproturon (61.20 mg/l), Naphthalene (3.55 mg/l), 1,2,3-Trichlorobenzene (44.16 mg/l), Phenanthrene (35.00 mg/l), 4.4'-DDT (246.96 mg/l)
- Intervals of calibration: Retention times of reference substances was determined over a 30 minute runtime duration. The following mean retention times were recorded:
Calibration Run 1: Sodium nitrate (1.390 min), Phenol (2.634 min), Isoproturon (3.469 min), Naphthalene (5.143 min), 1,2,3-Trichlorobenzene (5.778 min), Phenanthrene (8.782 min), 4.4'-DDT (20.099 min)
Calibration Run 2: Sodium nitrate (1.386 min), Phenol (2.636 min), Isoproturon (3.474 min), Naphthalene (5.142 min), 1,2,3-Trichlorobenzene (5.776 min), Phenanthrene (8.780 min), 4.4'-DDT (20.079 min)

REPETITIONS
- Number of determinations: Eight repititions, occuring over two runs. 4 injections per run.

EVALUATION
- Calculation of capacity factors k': The adsorption coefficient (KOC) is deduced from the capacity factor (k’) using a calibration plot of log k’ versus log KOC of the selected reference compounds. k' = (tR - t0)/t0. tR = HPLC retention time of test or reference item (minutes), t0 = HPLC dead time (minutes)
- Calculation of retention times: The reference mix was injected two times before and two times after the test item sample. The retention times were of these injections were measured directly.
- Determination of the log Koc value: The partition coefficient of the test item was obtained by interpolation from the calibration graph, using the calculated capacity factor.
Key result
Type:
log Koc
Remarks:
Mean value of Sample # 1 and # 2
Value:
3.36 dimensionless
pH:
6.88
Temp.:
25 °C
Remarks on result:
other: Mean value
Remarks:
Mean of two runs
Sample No.:
#1
Type:
log Koc
Value:
3.36 dimensionless
pH:
6.88
Temp.:
25 °C
Sample No.:
#2
Type:
log Koc
Value:
3.35 dimensionless
pH:
6.88
Temp.:
25 °C
Details on results (HPLC method):
- Retention times of reference substances used for calibration:
See any other information on results incl. tables


- Details of fitted regression line (log k' vs. log Koc):
See any other information on results incl. tables


- Graph of regression line attached
See attached background material.


- Average retention data for test substance:
See any other information on results incl. tables

Table 8:          Retention time and log Koc of t (mean of two runs)

 

Retention Time

[min]

Mean retention time

[min]

Mean retention time of two runs

[min]

Absolute deviation

[min]

Log Koc

Mean log Koc

Mean log Koc of two runs

Absolute deviation of log Koc

First run Injection 1

6.248

6.260

6.25

0.01

3.35

3.36

3.35

0.01

First run Injection 2

6.255

3.36

First run Injection 3

6.270

3.36

First run Injection 4

6.267

3.36

Second run Injection 1

6.250

6.247

3.35

3.35

Second run Injection 2

6.247

3.35

Second run Injection 3

6.247

3.35

Second run Injection 4

6.244

3.35

 

 

Table 9:          Calibration parameter obtained from first run

 

Slope

 

Intercept

Log k‘ =

0.263817

× log Koc

- 0.341775

R =

0.9963

 

 

Table 10:        Calibration parameter obtained from second run

 

Slope

 

Intercept

Log k‘ =

0.263415

× log Koc

- 0.338598

R =

0.9963

 

 

Table 11:        Values for determination of log Koc, dead time and calibration graph obtained from 1st run

Name

Log KOCnominal

Retention Time

[min]

Mean retention time

[min]

SD

[min]

log k’

Log KOC determined

Mean log KOC

SD log KOC

Comment

Test item

-

6.248

6.260

0.010

0.543

3.35

3.36

0.00

-

6.255

0.544

3.36

6.270

0.545

3.36

6.267

0.545

3.36

Sodium nitrate*

-

1.391

1.390

0.001

-

-

-

-

Dead time

1.390

1.389

1.389

Phenol

1.32

2.631

2.634

0.003

-0.049

1.11

1.12

0.01

Reference item

2.633

-0.049

1.11

2.636

-0.047

1.12

2.637

-0.047

1.12

Isoproturon

1.86

3.461

3.469

0.007

0.173

1.95

1.96

0.01

Reference item

3.465

0.174

1.96

3.474

0.176

1.96

3.475

0.176

1.96

Naphthalene

2.75

5.133

5.143

0.009

0.430

2.93

2.93

0.00

Reference item

5.138

0.431

2.93

5.151

0.432

2.93

5.149

0.432

2.93

1,2,3-Trichlorobenzene

3.16

5.766

5.778

0.010

0.498

3.18

3.19

0.00

Reference item

5.773

0.499

3.19

5.788

0.500

3.19

5.784

0.500

3.19

Phenanthrene

4.09

8.756

8.782

0.022

0.724

4.04

4.05

0.01

Reference item

8.771

0.725

4.04

8.804

0.727

4.05

8.797

0.727

4.05

4.4'-DDT

5.63

20.026

20.099

0.064

1.127

5.57

5.58

0.01

Reference item

20.065

1.128

5.57

20.161

1.130

5.58

20.144

1.130

5.58

* used for determination of the dead time; RT = retention time; SD = standard deviation

 

 

Table 12:        Values for determination of log Koc, dead time and calibration graph obtained from 2nd run

Name

Log KOCnominal

Retention Time

[min]

Mean retention time

[min]

SD

[min]

log k’

Log KOC determined

Mean log KOC

SD log KOC

Comment

Test item

-

6.250

6.247

0.002

0.545

3.35

3.35

0.00

-

6.247

0.545

3.35

6.247

0.545

3.35

6.244

0.545

3.35

Sodium nitrate*

-

1.387

1.386

0.001

-

-

-

-

Dead time

1.386

1.385

1.384

Phenol

1.32

2.637

2.636

0.001

-0.045

1.11

1.11

0.00

Reference item

2.636

-0.045

1.11

2.636

-0.045

1.11

2.634

-0.046

1.11

Isoproturon

1.86

3.475

3.474

0.001

0.178

1.96

1.96

0.00

Reference item

3.475

0.178

1.96

3.475

0.178

1.96

3.471

0.177

1.96

Naphthalene

2.75

5.147

5.142

0.006

0.434

2.93

2.93

0.00

Reference item

5.146

0.433

2.93

5.140

0.433

2.93

5.134

0.432

2.93

1,2,3-Trichlorobenzene

3.16

5.782

5.776

0.008

0.501

3.19

3.19

0.01

Reference item

5.781

0.501

3.19

5.773

0.500

3.18

5.766

0.500

3.18

Phenanthrene

4.09

8.794

8.780

0.015

0.728

4.05

4.05

0.00

Reference item

8.790

0.728

4.05

8.773

0.727

4.05

8.763

0.726

4.04

4.4'-DDT

5.63

20.125

20.079

0.043

1.131

5.58

5.58

0.01

Reference item

20.106

1.131

5.58

20.050

1.129

5.57

20.036

1.129

5.57

* used for determination of the dead time; RT = retention time; SD = standard deviation

 

 

 

 

Validity criteria fulfilled:
yes
Remarks:
The log Koc of two measurements were made under identical conditions, using the same set of reference items and fell within a range of ± 0.25 log units. The quality criteria requirements of OECD guideline 121 were fulfilled.
Conclusions:
The test item was determined to have a mean adsorption/desorption coefficient (Log Koc) of 3.36 at a mean temperature of 25 ± 1.0 °C and pH 6.88.
Executive summary:

EU Method C.19. –  The estimated Adsorption Coefficient (Koc) of the test item was determined using a procedure designed to be compatible with Method C.19., Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC), of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Analysis was performed using a HPLC equipped with an analytical column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties.  A moderately polar stationary phase based on a silica matrix was used (EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm).  A mobile phase of 55 % methanol to 45 % 0.01 M phosphate buffer (pH 6.88) was used and the column temperature was 25 °C ± 1 °C.  The log Koc was measured in duplicate under identical conditions and using the same set of reference items.  Both measurements fell within a range of ± 0.25 log units.

The estimated Adsorption Coefficient (Log Koc) of the test item was determined to be: 3.36 ± 0.01 at pH 6.88 and 25 °C ± 1 °C

Description of key information

Adsorption coefficient: log KOC 3.36 ± 0.01 at pH 6.88 and 25 °C ± 1 °C; EU Method C.19.; C Bär (2017)

Key value for chemical safety assessment

Koc at 20 °C:
2 291

Additional information

EU Method C.19. –  The estimated Adsorption Coefficient (Koc) of the test item was determined using a procedure designed to be compatible with Method C.19., Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC), of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Analysis was performed using a HPLC equipped with an analytical column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties.  A moderately polar stationary phase based on a silica matrix was used (EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm).  A mobile phase of 55 % methanol to 45 % 0.01 M phosphate buffer (pH 6.88) was used and the column temperature was 25 °C ± 1 °C.  The log Koc was measured in duplicate under identical conditions and using the same set of reference items.  Both measurements fell within a range of ± 0.25 log units.

The estimated Adsorption Coefficient (Log Koc) of the test item was determined to be: 3.36 ± 0.01 at pH 6.88 and 25 °C ± 1 °C.