Allyl propionate

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

Prediction ws done by using OECD QSAR tool box v.3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): allyl propionate
- 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

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: BOD

Value:

87.8

Sampling time:

28 d

Remarks on result:

other: other details not available

Details on results:

Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding by OASIS v1.3

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Esters AND Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as days - weeks by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as -C=CH  [alkenyl hydrogen] AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] OR Aliphatic alcohol  [-OH] OR Aliphatic ether  [C-O-C] OR Aromatic acid   [-C(=O)-OH] OR Aromatic-CH2 OR Aromatic-H OR -CH -  [cyclic] OR -CH-   [linear] OR -CH2-  [cyclic] OR Cyanide / Nitriles   [-C#N] OR Ketone   [-C-C(=O)-C-] OR Quaternary amine by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr by Chemical elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acetoxy OR Acrylate OR Maleate/ Fumarate OR Methacrylate by Organic Functional groups

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 100 Da

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 160 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days.. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable

Executive summary:

Biodegradability of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable

Description of key information

Biodegradability of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days.. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Predicted data for target compound 2-Propenyl Propanoate (CAS No.2408-20-0) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which is summarized below.

Biodegradability of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable.

 

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-Propenyl Propanoate (CAS no. 2408-20-0) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-Propenyl Propanoate is expected to be readily biodegradable.

In a supporting weight of evidence study done from authoritative database (J Check, 2017) biodegradation experiment was carried out of read across chemical ethenyl propanoate (CAS no. 105-38-4) by taking activated sludge as inoculums at 30 mg/L concentration for 28 days. Biodegradation was analyzed by using two parameters namely BOD and GC. The initial concentration of read across chemical was100 mg/L after 28 days of incubation percent biodegradation of test chemical ethenyl propanoate was observed to be 93 % by BOD parameter 100 % by GC parameter. Therefore it is concluded that test chemical ethenyl propanoate is readily biodegradable.

Another supporting weight of evidence study done from same source as mentioned above (J Check) for read across chemical Diethyl Ethanedioate (CAS no. 95-92-1).The read across chemical Diethyl Ethanedioate was subjected to biodegradation test by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are BOD, TOC and HPLC. The initial concentration of read across chemical was 100 mg/L and study design was of standard type. After 28 days of incubation the read across chemical Diethyl Ethanedioate undergoes 80 % degradation by considering BOD parameter, 100 % degradation by taking other two parameters that are TOC and HPLC. Thus based on percent biodegradability it is concluded that read across chemical Diethyl Ethanedioate is readily biodegradable.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no. 2408-20-0) (from OECD QSAR tool box and EPI suite, 2017) and for its read across substance (from authoritative database), it is concluded that the test substance2-Propenyl Propanoate is expected to be readily biodegradable in nature.