Isopentyl propionate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

25.09.2017 to 28.09.2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Experimental test result performed using standard test guidelines

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))

Principles of method if other than guideline:

Adsorption coefficient of test chemical 3-Methylbutyl propanoate was determined by using HPLC method.

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 mentioned in 4.3. 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(table 3).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

Key result

Sample No.:

#1

Type:

log Koc

Value:

1.806 dimensionless

pH:

6.9

Temp.:

25 °C

Remarks on result:

other: other details not specified

Details on results (HPLC method):

The Adsorption coefficient (KOC) on soil and on sewage sludge of the 3-Methylbutyl propanoate was determined to be 1.806 ± 0.001at 25°C.

Transformation products:

not specified

Reference substance	Log Koc	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Urea	NA	0.968	0.968	NA	0.968±0.000	0	0
2-nitrophenol	2.47	3.108	3.108	NA	3.108±0.000	2.21	0.3444
Nitrobenzene	2.35	3.117	3.121	NA	3.119±0.003	2.222	0.3467
4-Nitrobenzamide	1.43	1.519	1.519	NA	1.519±0.000	0.569	-0.2449
N,Ndimethylbenzamide	1.52	1.717	1.719	NA	1.718±0.001	0.774	-0.1113
N-methylbenzamide	1.3	1.472	1.47	NA	1.471±0.001	0.519	-0.2848
Benzamide	1.239	1.333	1.334	NA	1.3335±0.001	0.3775	-0.4231

 

 

 

Test substance Isopentyl propionate		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Koc ± S.D.
Rt1	1.918	0.981	-0.008	1.806	1.806 ± 0.001
Rt2	1.919	0.982	-0.008	1.806

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance Isopentyl propionate(CAS No.105-68-0) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 1.806 ± 0.001 at 25°C. Thus based on the result it is concluded that the test substance Isopentyl propionate(CAS No.105-68-0) has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.

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 pipetting 4 microlitre of test item and diluted with Methanol up to 10 ml. Thus, the test solution concentration was 348.4 mg/l.(calculated according to its density). The pH of test substance was 6.9Each 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, 2 - nitrophenol, Nitrobenzen, 4-Nitrobenzamide, N,N-dimethylbenzamide, Nmethylbenzamide, Benzamide , were chosen having Koc value range from 1.239 to 2.47.

The Log Koc value of test chemical was determined to be 1.806 ± 0.001 dimensionless at 25°C.This log Koc value indicates that the 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 of test substance Isopentyl propionate(CAS No.105-68-0) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 1.806 ± 0.001 at 25°C. Thus based on the result it is concluded that the test substance Isopentyl propionate(CAS No.105-68-0) has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

63.973

Additional information

Based on experimental data for the target compound 3-Methylbutyl propanoate (CAS No. 105-68-0) and supporting study for its read across substance were reviewed for the adsorption end point which are summarized as below:

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 pipetting 4 microlitre of test item and diluted with Methanol up to 10 ml. Thus, the test solution concentration was 348.4 mg/l.(calculated according to its density). The pH of test substance was 6.9Each 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, 2 - nitrophenol, Nitrobenzen, 4-Nitrobenzamide, N,N-dimethylbenzamide, Nmethylbenzamide, Benzamide , were chosen having Koc value range from 1.239 to 2.47.

 

For read across chemical 2-methylpropyl prop-2-enoate (CAS no. 106-63-8), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-methylpropyl prop-2-enoate. The adsorption coefficient (Koc) value was calculated using a water solubility of 2000 mg/l and a regression derived equation. The adsorption coefficient (Koc) value of substance 2 -methylpropyl prop-2 -enoate was estimated to be 66 (Log Koc = 1.819). This Koc value indicates that the substance 2 -methylpropyl prop-2 -enoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical 3-Methylbutyl propanoate and for its read across substance , it can be concluded that the Koc value of test substance 3-Methylbutyl propanoate ranges from 1.239 to 2.47 indicating that the test chemical 3-Methylbutyl propanoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

[LogKoc: 1.806]