Isopropyl 4-hydroxybenzoate

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:

Estimated data generated using the EPI Suite program developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Isopropylparaben
- Molecular formula: C10-H12-O3
- Molecular weight: 180.202 g/mol
- Smiles notation: c1(C(OC(C) C)=O)ccc(O)cc1
- InChl : 1S/C10H12O3/c17( 2)1310(12)8359(11)648/h37,11H,12H3
- Substance type: Organic
- Physical state: Solid

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:

38.37 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : Oc1ccc(C(=O)OC(C)C)cc1

CHEM : Benzoic acid, 4-hydroxy-, 1-methylethyl ester

MOL FOR: C10 H12 O3

MOL WT : 180.21

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

Summary Results:

Log BCF (regression-based estimate): 1.58 (BCF = 38.4 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0396 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.14 (BAF = 13.7 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.91

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 = 1.584 (BCF = 38.37 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for Isopropyl 4-hydroxybenzoate is 38.37 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that Isopropyl 4-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Executive summary:

Using BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for Isopropyl 4-hydroxybenzoate is 38.37 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that Isopropyl 4-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Description of key information

Using BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for Isopropyl 4-hydroxybenzoate is 38.37 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that Isopropyl 4-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

38.37 L/kg ww

Additional information

Four different predicted results from validated models for bioaccumulation (BCF) endpoint of target chemical Isopropyl 4-hydroxybenzoate (Cas no. 4191-73-5) were summarized as follows:

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for Isopropyl 4-hydroxybenzoate is 38.37 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Another validated prediction by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Bio-concentration Factor (v12.1.0.50374) module; 2017 indicate the bio-concentration Factor over the entire pH scale 1-14 of the test substance Isopropyl 4-hydroxybenzoate estimated to be in the range 1 to 71.6 (dimentionless).

Further, an estimation 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) indicate  the bioaccumulation i.e BCF for test substance Isopropyl 4-hydroxybenzoate to be 32.0 dimensionless. The predicted BCF result based on the 5 OECD principles.

Last study from Scifinder database indicate the Bioconcentration factor (BCF) for target chemical Isopropyl 4-hydroxybenzoate was predicted to be 1.80-71.8 at pH range 1-10 and temperature 25 deg.C.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the BCF of the test substance Isopropyl 4-hydroxybenzoate (Cas no. 4191-73-5) is expected to be in the range 1 - 71.8. This value indicates that the substance is likely to be non Bioaccumulative in aquatic environment as the BCF does not exceed the threshold of 2000.