undecan-2-one; methyl nonyl ketone

Adsorption / desorption

Link to relevant study record(s)

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

Justification for type of information:

Experimental test result performed using standard OECD Guideline

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))

GLP compliance:

no

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Radiolabelling:

no

Test temperature:

25°C

Details on study design: HPLC method:

HPLC Procedure:The solutions of the test substance and reference substances were prepared in solvent. 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. 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 : ACN : water (55:45)
Temperature : 25°C
Detector : Diode Array Detector @210nm
Injector : Autosampler
Injector volume : 10μl
Data Acquisition software : ChemStationOpen lab Control Panel

Analytical monitoring:

not specified

Details on sampling:

- Concentrations: 330 mg/l
- Sampling interval: A test chemical solution was prepared by accurately measuring 4μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 330 mg/l. The pH of test substance was 5.4.

Key result

Sample No.:

#1

Type:

log Koc

Value:

2.747 dimensionless

pH:

5.4

Temp.:

25 °C

Remarks on result:

other: Log Koc value reported as 2.747 ± 0.000

Details on results (HPLC method):

The Adsorption coefficient (KOC) on soil and on sewage sludge of the test chemical was determined to be 2.747 ± 0.000 at 25°C

Transformation products:

not specified

Test substance		K	LogK	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
tR1	3.169	2.573	0.41 0	2.746	2.747 ± 0.000
tR2	3.171	2.575	0.411	2.747

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test chemical was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 2.747 ± 0.000 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 chemical solution was prepared by accurately measuring 4μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 330 mg/l. The pH of test substance was 5.4. 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.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 Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5-Dichloroaniline, 4-nitrophenol, 2 - nitrophenol, 2 -nitrobenzamide, 3 - nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol, Phenol, N,N-dimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63. The Log Koc value of test chemical was determined to be 2.747 ± 0.000 at 25°C. This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow 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 chemical solution was prepared by accurately measuring 4μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 330 mg/l. The pH of test substance was 5.4. 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.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 Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5-Dichloroaniline, 4-nitrophenol, 2 - nitrophenol, 2 -nitrobenzamide, 3 - nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol, Phenol, N,N-dimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63. The Log Koc value of test chemical was determined to be 2.747 ± 0.000 at 25°C. This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

558.47

Additional information

Experimental studies and predicted data of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In an experimental study from study report, 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 chemical solution was prepared by accurately measuring 4μL of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 330 mg/l. The pH of test substance was 5.4. 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.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 Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5-Dichloroaniline, 4-nitrophenol, 2 - nitrophenol, 2 -nitrobenzamide, 3 - nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol, Phenol, N,N-dimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63. The Log Koc value of test chemical was determined to be 2.747 ± 0.000 at 25°C. This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Another adsorption study was conducted for determining the adsorption coefficient value of test chemical (Secondary source, 2008). Study was performed in accordance with the OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)). HPLC grade methanol and distilled water, buffered to pH 7.0, were used to prepare the eluting solvent. The mixture was degassed before use. The test material was dispersed in this methanol and injected in duplicate (0.13g in 10 ml); the quantities injected were 0.26μg. The following reference substances were also injected: 8.6 μg Phenol, 9.6 μg Atrazine, 9.0 μg Napthalene, 8.8 μg 1,2,3-Trichlorobenzene, 12.8 μg Dichlofopmethyl, 7.5 μg DDT and 48.8 μg Sodium Nitrate. HPLC was performed on test chemical and the reference substances. A chromatography system consisting of an RI and UV detector was used to calculate retention times. Calibration graphs were generated for log k against log Koc for the reference compounds and from this, Koc values for test chemical could be deduced. The active substance seems to be degraded during the HPLC measurement. The adsorption coefficient (Koc) value of the 4 test samples by HPLC method was determined to be 95 (logKoc = 2.01), 1350 (logKoc = 3.13), 2655 (logKoc = 3.42) and 74131 (logKoc = 4.87) mL/g or L/Kg.

 

In a study from authoritative databases, adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 278 (Log Koc = 2.44). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

For the test chemical from secondary source and PPDB database, adsorption study was conducted for determining the adsorption coefficient value of test chemical. Study was performed in sodium azide-sterilized sandy loam, clay loam, sand, and silt loam soils, respectively. The adsorption coefficient (Koc) value of test chemical was determined to be 2480 (logKoc = 3.39). This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 301.1 L/kg (log Koc= 2.47) by means of MCI method at 25 °C. This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore has slow migration potential to ground water.

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was evaluated to be ranges from 2.4 to 3.4, respectively, indicating that the test chemicalhas a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.