Pentyl phenylacetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: Data is from predicted database

Justification for type of information:

Data is from scifinder database

Qualifier:

according to guideline

Guideline:

other: refer below principle

Principles of method if other than guideline:

From Scifinder database adsorption coefficient (KOC) was estimated in the range of pH 1-10 and at 25 deg.C

GLP compliance:

not specified

Type of method:

other: estimation

Media:

soil

Specific details on test material used for the study:

- Name of test material : Pentyl phenylacetate
- Molecular formula : C13H18O2
- Molecular weight : 206.283 g/mole
- Smiles notation : C(=O)(Cc1ccccc1)OCCCCC
- InChl: 1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
- Structural formula attached as image file: see Fig. No data
- Substance type: Organic
- Physical state: Colorless liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Type:

Koc

Value:

3 350 dimensionless

Temp.:

25 °C

Remarks on result:

other: log KOC= 3.525 for 1-10 pH range

Validity criteria fulfilled:

not specified

Conclusions:

Using Scifinder database the soil adsorption coefficient i.e Koc value of test substance pentyl 2-phenylacetate was estimated to be 3350 (log KOC= 3.525) for pH range 1-10 at temperature 25 deg.C.

Executive summary:

Using Scifinder database the soil adsorption coefficient i.e., Koc value of test substance pentyl 2-phenylacetate  was estimated to be 3350 (log Koc= 3.525) for the pH range 1-10 at temperature 25 deg.C. This log Koc value indicates that the substance pentyl 2 -phenylacetate has Strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

The adsorption capacity of the test chemical pentyl 2-phenylacetate in soil was estimated using KOCWIN Program (v2.00) from EPI Suite version 4.1. The log koc was estimated using MCI method. The estimated log koc value for the test chemical pentyl 2-phenylacetate is 3.1217 (KOC 1324 L/kg). Thus based on predicted results the test chemical pentyl 2-phenylacetate shows moderate sorption to soils and therefore have slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

1 324

Additional information

Various predicted data for the target compoundpentyl 2- phenylacetate(CAS No. 5137-52-0) and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

The adsorption capacity of the test chemical pentyl 2-phenylacetate in soil was estimated using KOCWIN Program (v2.00) from EPI Suite version 4.1( Estimation Program Interface, 2017). The log koc was estimated using MCI method. The estimated log koc value for the test chemical pentyl 2-phenylacetate is 3.12 (KOC 1324 L/kg). Thus based on predicted results the test chemical pentyl 2-phenylacetate shows moderate sorption to soils and sediments.

Another prediction was done using Bio-concentration Factor (v12.1.0.50374)moduleof ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).The Soil Adsorption Coefficient i.e., Koc value of test substance pentyl 2-phenylacetate ( CAS no.5137 -52 -0) was estimated as Koc 4006 (log Koc= 3.60). This log Koc value indicates that the pentyl 2 -phenylacetate has a strong sorption to soil and sediment and therefore have negligible to low migration potential to groundwater.

Next prediction done by Using Scifinder database (American Chemical Society, 2017) to estimate soil adsorption coefficient i.e., Koc value of test substance pentyl 2-phenylacetate, it was estimated to be 3350 (log Koc= 3.525) for the pH range 1-10 at temperature 25 deg.C. This log Koc value indicates that the substance pentyl 2 -phenylacetate has Strong sorption to soil and sediment .

Using the Chemspider - ACD/PhysChem Suite Adsorption/Mobility study was conducted for the test chemical pentyl 2-phenylacetate (CAS No: 5137-52-0) to estimate its Koc value by at pH 5.5 and pH 7.4. The adsorption coefficient i.e., Koc value of test substance pentyl 2-phenylacetate at pH 5.5 and pH 7.4 was estimated to be 5484.03 (log koc: 3.739). This Koc value at pH 5.5 and pH 7.4 indicates that the test chemical pentyl 2-phenylacetate has strong sorption to soil and sediment.

The supporting weight of evidence study of read across chemical Benzyl butyrate (CAS No. 103-37-7) was conducted to determine log Koc value by UERL laboratory (2015).The adsorption coefficient Koc in soil and in sewage sludge of read across chemical Benzyl butyrate (CAS No. 103-37-7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were 4-chloroaniline, 4-methylaniline, N methylaniline, 2-Nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide, phenanthrene having Koc value ranging from 1.239 to 4.09.The Log Koc value was determined to be 3.323± 0.0005at 25°C. This log Koc value suggests that the read across chemical have moderate sorption to soil.

On the basis of above results for target chemical pentyl 2-phenylacetate (from EPI suite, ACD labs, Sci Finder database and Chemspider 2017) and for its read across chemical (From UERL report 2015) it can be concluded that the log Koc value of test substance pentyl2- phenylacetate ranges from 3.12-3.73 indicating that the chemical pentyl 2-phenylacetate has moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 3.217]