Benzyl phenylacetate

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

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:

To determine Adsorption coefficient (KOC) on soil and on sewage sludge of the Benzyl phenylacetate (CAS No.102-16-9) using HPLC.

GLP compliance:

no

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Specific details on test material used for the study:

- Name of test material (as cited in study report): Benzyl phenylacetate
- Molecular formula (if other than submission substance): C15H14O2
- Molecular weight (if other than submission substance): 226.2736 g/mol
- Smiles notation (if other than submission substance):c1(CC(OCc2ccccc2)=O)ccccc1
- InChI:1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- Substance type: Organic
- Physical state: Liquid

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:5
- Expiration date of the lot/batch:19/6/2021
- Purity test date:98.04%

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:Ambient Temp (23 to 27 °C) (Keep container tightly closed in a dry & well ventilated place. Store in cool place. Do not expose to air, light & moisture.)
- Stability under test conditions:Stable in recommended storage conditions

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 the mobile phase. 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 : 1.0 mL/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 test conditions:

A test item solution was prepared by accurately measuring 6μL of test item and diluted with acetonitrile up to 10 mL. Thus, the test solution concentration was 657 mg/L. The pH of test substance was 6.19.

Key result

Type:

log Koc

Value:

2.972 dimensionless

pH:

6.19

Temp.:

25 °C

Remarks on result:

other: reported as 2.9717 ± 0.0006

Transformation products:

not specified

Test substance Benzyl phenylacetate		K	Log k	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
tR1	3.371	2.8004	0.4472	2.9713	2.9717 ± 0.0006
tR2	3.376	2.8060	0.4481	2.9722

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance Benzyl phenylacetate (CAS No. 102-16-9)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge Benzyl phenylacetate(CAS No.102-16-9) 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 functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, naphthalene and phenanthrene having Koc value ranging from 1.8 to 4.09. The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

Description of key information

The adsorption coefficient Koc in soil and in sewage sludge Benzyl phenylacetate(CAS No.102-16-9) 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 functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, naphthalene and phenanthrene having Koc value ranging from 1.8 to 4.09. The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

Key value for chemical safety assessment

Koc at 20 °C:

936.91

Additional information

Four studies including experimental study and predicted data from validated models for adsorption (KOC) endpoint of target chemical Benzyl phenylacetate (Cas no. 102-16-9) were summarized as follows:

 

First study from experimental report by UERL laboratory; 2017 which suggest the adsorption coefficient Koc in soil and in sewage sludge Benzyl phenylacetate(CAS No.102-16-9) 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 functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, naphthalene and phenanthrene having Koc value ranging from 1.8 to 4.09. The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

Above results also supported by predicted model KOCWIN model (v2.00) of EPI suite indicate the adsorption value of Benzyl phenylacetate was estimated as Koc 4490 L/kg(log Koc=3.65) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Benzyl phenylacetate has a Moderate sorption to soil and sediment and therefore have slow to moderate migration potential to groundwater.

Another predicted model i.e Chemspider - ACD/PhysChem Suite for target indicate the soil adsorption coefficient i.e Koc value of test substance Benzyl phenylacetate was estimated to be 105.13 (log koc: 2.021) at pH 5.5 and  temp.25 deg.C.Koc values at different pH indicates that the substance Benzyl phenylacetate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Last study from Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance Benzyl phenylacetate was estimated to be 1830 (Log koc-3.26) at pH 1-10 and temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance Benzyl phenylacetate has Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Thus all available studies for adsorption endpoint gives the common conclusion that the test substance Benzyl phenylacetate (Cas no. 102-16-9) is expected to have moderate to slow mobility in soil and sediment compartment.

[LogKoc: 2.9717]