Benzyl phenylacetate

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:

equivalent or similar to guideline

Guideline:

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

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.

GLP compliance:

not specified

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

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: % degradation (BOD)

Value:

21.833

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 21.83% degradation by BOD in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and ("h" and "i" )  )

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 Aryl AND Benzyl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aryl AND Benzyl AND Carboxylic acid ester AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "g"

Similarity boundary:Target: O=C(Cc1ccccc1)OCc1ccccc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 212 Da

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 580 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

inherently biodegradable

Conclusions:

The test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

Executive summary:

Biodegradability of Benzyl phenylacetate (CAS no. 102 -16 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 21.83% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

Description of key information

Biodegradability of Benzyl phenylacetate (CAS no. 102 -16 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 21.83% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:

inherently biodegradable

Additional information

Predicted data for the test compound Benzyl phenylacetate (CAS no. 102-16-9) and the experimental study for its closest structurally similar read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical Benzyl phenylacetate (CAS no. 102-16-9) was estimated.Test substance undergoes 21.83% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

 

In a supporting study (UERL study report, Sustainability Support Services (Europe) AB, 2015) of read across substance Phenethyl Phenylacetate (CAS no. 102-20-5), 28-days Manometric respirometry test following the OECD guideline 301F to determine consumption of oxygen (O2) and thereby % degradation during the test period was conducted for evaluating the biodegradability of read across substance Phenethyl Phenylacetate. The test system included control, test substance and reference substance. The concentration of test and reference substance (sodium acetate) chosen for the study were 100 mg/l & 100 mg/l, respectively while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference substance was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test substance and reference substance. The BOD28 value of Phenethyl Phenylacetate (CAS No.102-20-5) was observed to be 0.814 mgO2/mg. ThOD was calculated as 2.53 mgO2/mg. Accordingly, the % degradation of the test substance after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 32.17 %. Based on the results, the test substance, under the test conditions, was considered to be inherently biodegradable at 20 ± 1°C over a period of 28 days.

On the basis of above results for target chemicalBenzyl phenylacetate (from OECD QSAR toolbox version 3.3, 2017) and for its read across substance (UERL study report, Sustainability Support Services (Europe) AB, 2015), it can be concluded that the test substance Benzyl phenylacetate can be expected to be inherently biodegradable in nature.