Allyl propionate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

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

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

Specific details on test material used for the study:

- Name (IUPAC): 2-Propenyl Propanoate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Smiles notation: CCC(=O)OCC=C
- InChl: 1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
- Substance type: Organic
- Physical state: pale yellow coloured liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Type:

Koc

Value:

19.41 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.2880 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : CCC(=O)OCC=C

CHEM  :

MOL FOR: C6 H10 O2

MOL WT : 114.15

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 3.808

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.5849

Fragment Correction(s):

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 1.2880

 

Estimated Koc: 19.41 L/kg  <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated using EPI suite KOCWIN Program (v2.00) as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated using EPI suite KOCWIN Program (v2.00) as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated using EPI suite KOCWIN Program (v2.00) as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

19.41

Additional information

Predicted data for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) and supporting weight of evidence studies for its read across chemical were reviewed for adsorption endpoint and their results were summarized below.

In a prediction done by using EPI suite KOCWIN Program (v2.00) the Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) of Advanced Chemistry Development/I lab predictive module the Soil Adsorption Coefficient i.e Koc value of test substance 2-Propenyl Propanoate (CAS no. 2408-20-0) was estimated as Koc 161 dimensionless (log Koc= 2.2068).This log Koc value indicates that the test substance 2-Propenyl Propanoate has a low sorption to soil and therefore have moderate migration potential to groundwater.

Next prediction done by using Sci Finder database of American Chemical Society ( ACS, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical 2-Propenyl Propanoate (CAS no. 2408-20-0) was estimated to be 177 (log Koc =2.2479) at pH 1-10 at temperature 25 deg.C. This Koc value at entire range of pH condition indicates that the substance 2-Propenyl Propanoate has low sorption to soil and sediment therefore have moderate migration potential to ground water.

Another prediction by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance 2-Propenyl Propanoate (CAS no 2408-20-0) was estimated to be 181.07 dimensionless (log Koc=2.2578) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 2-Propenyl Propanoate has low sorption to soil and sediment and therefore moderate migration potential to ground water.

One more prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test substance 2-Propenyl Propanoate (CAS no.2408-20-0) was estimated to be 21.8 L/kg (log Koc = 1.3384). it isbased on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-Propenyl Propanoate has negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

In a supporting weight of evidence study done from Hazardous Substance Data bank (HSDB, 2017) of read across chemical Ethyl Propanoate (CAS no.105-37-3) the Koc value estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 12 dimensionless and log Koc is 1.0791 this log Koc value suggests that Ethyl Propanoate is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

In another supporting weight of evidence study done from same source as mentioned above ( HSDB, 2017) of read across chemical Allyl Acetate (CAS no.591-87-7) the Koc value for chemical was estimated by using a log Kow of 0.97 and a regression-derived equation.The estimated Koc value is 80 dimensionless and log Koc is 1.9030 this log Koc value suggests that Allyl Acetate is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) (from EPI suite, ACD lab, Sci Finder, Chemspider and Comptox chemistry dash board 2017), and for its read across chemical ( From HSDB, 2017) it can be concluded that the Koc value of test substance 2-Propenyl Propanoate ranges from 12 to181.07 dimensionless and log koc ranges from 1.0791 to 2.2578 indicating that the test chemical 2-Propenyl Propanoate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

[LogKoc: 1.288]