Phenethyl propionate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data is from HSDB authoritative database

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Soil adsorption coefficient (Koc) of test chemical 2-phenylethyl propanoate was determined using a structure estimation method based on molecular connectivity indices.

GLP compliance:

not specified

Type of method:

other: structure estimation method

Media:

soil

Specific details on test material used for the study:

- Name of test material (IUPAC name): 2-phenylethyl propanoate
- Common name: Phenethyl propionate (PEP)
- Molecular formula: C11H14O2
- Molecular weight: 178.2296 g/mol
- Smiles notation: c1(CCOC(=O)CC)ccccc1
- InChl: 1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Type:

Koc

Value:

476 dimensionless

Remarks on result:

other: Log Koc = 2.677

Transformation products:

not specified

According to a classification scheme, the estimated Koc value suggests that2-phenylethyl propanoateis expected to have moderate mobility in soil.

Validity criteria fulfilled:

not specified

Conclusions:

The estimated adsorption coefficient (Koc) value of test substance 2-phenylethyl propanoate was determined to be 476 calculated using a structure estimation method based on molecular connectivity indices.

Executive summary:

Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2-phenylethyl propanoate(CAS no. 122-70-3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677). This Koc value indicates that the substance 2-phenylethyl propanoate has moderate sorption to soil and sediment and therefore have slow migration to ground water.

Description of key information

Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3) (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677). This Koc value indicates that the substance 2-phenylethyl propanoate has moderate sorption to soil and sediment and therefore have slow migration to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

476

Additional information

Experimental study and predicted data for the target compound 2-phenylethyl propanoate (CAS No. 122-70-3) and various supporting studies for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB, 2017),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677).

 

In a prediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 2-phenylethyl propanoate was estimated to be 398.5 L/kg (log Koc=2.6004) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl propanoate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 826 (log Koc= 2.9 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In a supporting study (UERL, Report no. 103-37-7/01/2015/KOC, 2015) for the read across chemical Benzyl butyrate (CAS no.103-37-7), the adsorption coefficient Koc in soil and in sewage sludge of the read across Benzyl butyrate 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 read across substance Benzyl butyrate 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 of Benzyl butyrate was determined to be 3.323± 0.0005 at 25°C.

 

For the another read across chemical Propylbenzene (CAS no. 103-65-1) from authoritative database (HSDB, 2017), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Propylbenzene. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance Propylbenzene was estimated to be 955 (Log Koc = 2.98).

 

On the basis of above overall results for target chemical2-phenylethyl propanoate(from authoritative database HSDB, EPI suite and ACD labs,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance2-phenylethyl propanoate ranges from 476 –398.5 indicating that the test chemical 2-phenylethyl propanoatehas a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 2.677]