p-tolyl acetate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

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 EPI Suite

Qualifier:

no guideline available

Principles of method if other than guideline:

KOCWIN Program (v2.00)

GLP compliance:

no

Specific details on test material used for the study:

CAS number: 140-39-6
EC number: 205-413-1
- Name of test material (as cited in study report): p-Cresyl acetate
- Molecular formula (if other than submission substance): C9H10O2
- Molecular weight (if other than submission substance): 150.176 g/mol
- Smiles notation (if other than submission substance): c1(ccc(C)cc1)OC(C)=O
- InChI: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

11.46 L/kg

Basis:

whole body w.w.

Calculation basis:

other: No data

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(Oc(ccc(c1)C)c1)C

CHEM : Acetic acid, 4-methylphenyl ester

MOL FOR: C9 H10 O2

MOL WT : 150.18

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 1.06 (BCF = 11.5 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.087 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.96 (BAF = 9.21 L/kg wet-wt)

Log Kow (experimental): 2.11

Log Kow used by BCF estimates: 2.11

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 1.059 (BCF = 11.46 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C.

Executive summary:

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical p-tolyl acetate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Description of key information

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical p-tolyl acetate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Key value for chemical safety assessment

BCF (aquatic species):

11.46 L/kg ww

Additional information

By applying weight of evidence approach to Bioaccumulation potential for the target chemical p-tolyl acetate (Cas no. 140-39-6) and its read across chemical which is 60-70 % structurally similar to target were reviewed to summarize as follows:  

First study from prediction model EPI suite 2017 using BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C.

Similarly another prediction model PBT profiler; 2017 indicated that the Bioaccumulation factor (BCF) was predicted to be 11 L/kg wet-wt at 25 deg.C for target p-tolyl acetate.

One another predicted database i.e Scifinder; 2017 for target substance indicate the Bioconcentration factor (BCF) was predicted to be 22.4 at pH 1-10 and temperature 25 deg.C.

Information from Chemspider - ACD/PhysChem Suite prediction model, for the Bioconcentration factor (BCF) for target chemical p-tolyl acetate was predicted to be 25.47 at pH 5.5 and 7.4 and temperature 25 deg.C.

Whereas data from HSDB database; 2017 for read across chemical Phenyl acetate (Cas no. 122-79-2) indicate an estimated BCF of 8 was calculated for phenyl acetate, using a log Kow value of 1.49 and a regression-derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.

Thus based on the above all studies it is concluded that the test substance chemical p-tolyl acetate (Cas no. 140-39-6) is non Bioaccumulative in aquatic environment.