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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
Principles of method if other than guideline:
To determine Adsorption coefficient (KOC) on soil and on sewage sludge of the test chemical using HPLC.
GLP compliance:
no
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
not specified
Test temperature:
25°C
Details on study design: HPLC method:
The solutions of the test substance and reference substances were prepared in appropriate solvents. Each of the reference substance and test substance were analysed by HPLC at 210 nm.
After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor.

Operating Conditions:
- HPLC Model No. : Agilent Technologies,1260 Infinity
- Flow Rate : 1.0ml/min
- Column : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μm
- Mobile phase : Acetonitrile: water (55:45)
- Temperature : 25°C
- Detector : Diode Array Detector @210nm
- Injector : Autosampler
- Injector volume : 10μl
- Data Acquisition software : ChemStationOpen lab Control Panel
Details on sampling:
- Concentrations: 350 mg/l
- Sampling interval: A test item solution was prepared by accurately measuring 4 μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 350 mg/l. The pH of test substance was 6.15.
Key result
Type:
log Koc
Value:
2.272 dimensionless
pH:
6.15
Temp.:
25 °C
Remarks on result:
other: Log Koc value reported as 2.2724 ± 0.0003
Details on results (HPLC method):
The Adsorption coefficient (KOC) on soil and on sewage sludge of the 3,7-dimethyloct-6-enyl isobutyrate (CAS No. 97-89-2) was determined to be 2.2724 ± 0.0003 at 25°C.
Transformation products:
not specified

Reference substance

LogKoc

tR1

tR2

tR3

MeantR ± S.D.

k

Log k

Urea

NA

0.887

0.887

0.888

0.887 ± 0.0005

0

0

4-chloroaniline

1.96

2.012

2.021

NA

2.0165 ± 0.0063

1.2734

0.105

4-methylaniline(p-

Tolouidine)

1.9

1.755

1.748

NA

1.7515 ± 0.0049

0.9746

-0.0112

N-methylaniline

2.28

2.303

2.294

NA

2.2985 ± 0.0063

1.5913

0.2018

p-toluamide

1.78

1.180

1.182

NA

1.181 0.0014

0.3315

-0.4796

Aniline

2.07

1.513

1.495

NA

1.504 ± 0.0127

0.6956

-0.1576

2,5-Dichloroaniline

2.58

3.548

3.574

NA

3.561 ± 0.0183

3.0147

0.4792

4-nitrophenol

2.46

1.559

1.56

NA

1.5595 ± 0.0007

0.7582

-0.1202

2 - nitrophenol

2.47

2.213

2.224

NA

2.2185 ± 0.0077

1.5011

0.1764

2-nitrobenzamide

1.45

1.091

1.094

NA

1.0925 ± 0.0021

0.2317

-0.6351

3-nitrobenzamide

1.95

1.159

1.158 

NA

1.1585 ± 0.0007

0.3061

-0.5142

Nitrobenzene

2.35

2.426

2.429 

NA

2.4275 ± 0.0021

1.7368

0.2397

4-Nitrobenzamide

1.93

1.161

1.159

NA

1.16 ± 0.0014

0.3078

-0.5118

1-naphthylamine

3.51

2.389

2.393

NA

2.391 ± 0.0028

1.6956

0.2293

1-naphtol

3.3

2.41

2.403 

NA

2.4065 ± 0.0049

1.7131

0.2338

Direct Red 81

3.43

0.827

0.818

NA

0.8225 ± 0.0063

-0.0727

1.139

Benzoic acid methylester

1.8

2.585

2.61 

NA

2.5975 ± 0.0176

0.1917

-0.7175

Carbendazim

2.35

1.193

1.193

NA

1.193 ± 0

0.345

-0.4622

Benzoic acid phenylester

2.87

6.57

6.642

NA

2.5975 ± 0.0509

1.9284

0.2852

Xylene

2.58

6.241

6.232 

NA

6.2365 ± 0.0063

6.031

0.7804

Ethylbenzene

2.649

6.359

6.355

NA

6.357 ± 0.0028

6.1669

0.7901

Toluene

2.369

4.378

4.382

NA

4.38 ± 0.0028

3.938

0.5953

Naphthalene

2.75

6.127

6.218 

NA

6.1725 ± 0.0643

5.9589

0.7752

1,2,3-trichlorobenzene

3.16

9.519

9.541

NA

9.53 ± 0.0155

9.7441

0.9887

Pentachlorophenol

3.695

8.282

8.259 

NA

8.2705 ± 0.0162

8.3241

0.9203

Phenol

1.32

1.455

1.455

NA

1.455 ± 0

0.6404

-0.1936

N,N-dimethylbenzamide

1.52

1.287

1.288

NA

1.2875 ± 0.0007

0.4515

-0.3453

3,5-dinitrobenzamide

2.31

1.308

1.311 

NA

1.3095 ± 0.0021

0.4763

-0.3221

N-methylbenzamide

1.3

1.175

1.174

NA

1.1745 ± 0.0007

0.3241

-0.4893

Benzamide

1.26

1.092

1.092

NA

1.092 ± 0

0.2311

-0.6362

phenantrene;phenanthrene

4.09

11.996

11.779

NA

11.8875 ± 0.1534

12.4019

1.0935

Acetanilide

1.25

1.265

1.267

NA

1.266 ± 0.0014

0.4273

-0.3693

Test substance

K

LogK

Log Koc

by Generalized Calibration

Graph

Mean of Log Koc ± S.D.

tR1

1.84

1.0744

0.0312

2.2722

2.2724 ± 0.0003

tR2

1.841

1.0755

0.0316

2.2727

Validity criteria fulfilled:
yes
Conclusions:
The Adsorption Coefficient of test substance was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 2.2724 ± 0.0003 at 25°C.
Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals.The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately measuring 4 μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 350 mg/l. The pH of test substance was 6.15. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.25 to 4.09. The Log Koc value was found to be 2.2724 ± 0.0003at 25°C. This log Koc value indicates that the test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Description of key information

The adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals.The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately measuring 4 μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 350 mg/l. The pH of test substance was 6.15. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.25 to 4.09. The Log Koc value was found to be 2.2724 ± 0.0003at 25°C. This log Koc value indicates that the test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
187.24

Additional information

The adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals.The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately measuring 4 μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 350 mg/l. The pH of test substance was 6.15. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.25 to 4.09. The Log Koc value was found to be 2.2724 ± 0.0003at 25°C. This log Koc value indicates that the test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

[LogKoc: 2.2724]