p-hydroxyphenylacetic acid

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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 BCFBAF (v3.01) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: p-hydroxyphenylacetic acid
- IUPAC name: 4-Hydroxyphenylacetic Acid
- Molecular formula: C8H8O3
- Molecular weight: 152.148 g/mole
- Smiles : c1(ccc(O)cc1)CC(O)=O
- Inchl: 1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- Substance type: Organic
- Physical state: Solid crystalline powder (off white)

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

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:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1(ccc(O)cc1)CC(=O)(O)

CHEM :

MOL FOR: C8 H8 O3

MOL WT : 152.15

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

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.049 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.11 (BAF = 1.28 L/kg wet-wt)

Log Kow (experimental): 0.75

Log Kow used by BCF estimates: 0.75

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for p-hydroxyphenylacetic acid (CAS No. 156-38-7) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical p-hydroxyphenylacetic acid is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for p-hydroxyphenylacetic acid (CAS No. 156-38-7) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical p-hydroxyphenylacetic acid is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for p-hydroxyphenylacetic acid (CAS No. 156-38-7) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical p-hydroxyphenylacetic acid is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compoundp-hydroxyphenylacetic acid (CAS No. 156-38-7) and supporting weight of evidence studies for its structurally similar read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2018) the estimated bio concentration factor (BCF) for p-hydroxyphenylacetic acid (CAS No. 156-38-7) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical p-hydroxyphenylacetic acid is non bioaccumulative in food chain.

In another predicted data study the Bioconcentration factor (BCF) for test chemical p-hydroxyphenylacetic acid (CAS No: 156-38-7) was predicted in aquatic organisms by Scifinder database of American Chemical Society (ACS, 2017) at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance p-hydroxyphenylacetic acid at temperature 25 °C was estimated to be in range 1.46 - 1.97 dimensionless at pH range 1-4 and at pH range 5-10 BCF value estimated was 1.0 dimensionless. These BCF values at pH 1-10 and temperature 25 °C suggests that the test chemical p-hydroxyphenylacetic acid is non bioaccumulative in aquatic organisms.

 

In next predicted data study the Bioconcentration factor (BCF) for test chemical p-hydroxyphenylacetic acid (CAS No: 156-38-7) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance p-hydroxyphenylacetic acid at pH 5.5 and 7.4 was  estimated to be 1.0 dimensionless . This BCF value suggests that the test chemical p-hydroxyphenylacetic acid is non bioaccumulative in aquatic organisms.

 

Last predicted data stud was 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 bioaccumulation i.e BCF for test substance p-hydroxyphenylacetic acid (CAS no.156 -38 -7) was estimated to be 4.15 dimensionless . The predicted BCF result was based on the 5 OECD principles. Thus based on the result it is concluded that the test substance p-hydroxyphenylacetic acid is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

Next study was experimental study done for structurally similar read across chemical 4-chlorophenoxyacetic acid in this study according to authoritative database the BCF value estimated was 3 dimensionless by,using a log Kow of 2.25 and a regression derived equation. This BCF value suggests the potential for bioconcentration in aquatic organisms is low.

On the basis of above results for target chemical p-hydroxyphenylacetic acid (CAS No. 156-38-7) (from EPI suite, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substancep-hydroxyphenylacetic acid (CAS No. 156-38-7) ranges from 1 to 4.15 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalp-hydroxyphenylacetic acid (CAS No. 156-38-7) is expected to be nonbioaccumulative in the food chain.