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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
not specified
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name of test material: Pentyl formate
- Molecular formula: C6H12O2
- Molecular weight (if other than submission substance): 276.337 g/mol
- Smiles notation: C(COC=O)CCC
- InChl: 1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
255 dimensionless
Remarks on result:
other: log(Koc) = 2.4 ± 1.0, KOC at pH range 0-14
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance Pentyl formate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 255 (log Koc = 2.4 ± 1.0) at pH range 0-14 respectively.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance Pentyl formate (CAS no. 638 -49 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 255 (log Koc = 2.4 ± 1.0) at pH range 0-14 respectively. This Koc value indicates that the test substance Pentyl formate has a low sorption to soil and therefore have rmoderate migration potential to groundwater.

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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 353.6 mg/l. The pH of test substance was 6.6. 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 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-naphthol, 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, were chosen having Koc value range from 1.25 to 4.09.The Log Koc value of test chemical was determined to be 2.804± 0.000 at dimensionless at 25°C.This log Koc value indicates that the substance 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:
630.95

Additional information

Various data for the target compound Pentyl formate(CAS No. 638-49-3) 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 Acetonitrile up to 10 ml. Thus, the test solution concentration was 353.6 mg/l. The pH of test substance was 6.6. 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 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-naphthol, 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, were chosen having Koc value range from 1.25 to 4.09.The Log Koc value of test chemical was determined to be 2.804± 0.000 at dimensionless at 25°C.This log Koc value indicates that the substance has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance Pentyl formate (CAS no. 638 -49 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) as Koc 255 (log Koc = 2.4 ± 1.0) at pH range 0-14 respectively. This Koc value indicates that the test substance Pentyl formate has a low sorption to soil and therefore have rmoderate migration potential to groundwater.

 

In an another prediction done by usingSciFinder database (American Chemical Society (ACS), 2017), the Soil Adsorption Coefficient i.e Koc value of test substancePentyl formate(CAS No. 638-49-3)was estimated. The soil adsorption coefficient i.e Koc value of Pentyl formate was estimated to be 259 (log Koc = 2.413) (at 25 deg C). This Koc value indicates that the substance Pentyl formate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above results for target chemical Pentyl formate, it can be concluded that the Koc value of test substancePentyl formateranges from 35.6 – 259 indicating that the chemical Pentyl formatehas a moderate sorption to soil and therefore have a slow migration potential to groundwater.

[LogKoc: 2.8]