Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

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:
Estimated data generated using the EPI Suite program developed by the USEPA.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- IUPAC name: 2-phenylethyl 2-hydroxybenzoate
- Common name: Phenethyl Salicylate
- Molecular formula: C15H14O3
- Molecular weight : 242.2726 g/mol
- Smiles notation : c1ccc(cc1)CCOC(=O)c2ccccc2O
- InChl: 1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
- 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:
685 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCCc(cccc1)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 2-phenylethyl ester

MOL FOR: C15 H14 O3

MOL WT : 242.28

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

Summary Results:

Log BCF (regression-based estimate): 2.84 (BCF = 685 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0774 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.52 (BAF = 33.3 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.80

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 = 2.836 (BCF = 685 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Executive summary:

 BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
685 L/kg ww

Additional information

Various predicted data for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 2-phenylethyl 2-hydroxybenzoate (CAS no. 87 -22 -9) was estimated to be 1013, 1012, 1005, 936, 558, 111, 13.0, 1.95 and approx, 1 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11 and 12-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-phenyl ethyl 2-hydroxybenzoate was estimated to be 1466.90 and 1220.58 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 1560, 1540, 1440, 857, 171 and 19.9 at pH range 1-5, 6, 7, 8, 9 and 10, respectively (at 25 deg C).

 

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 2-phenylethyl 2-hydroxybenzoate was estimated to be 16.6 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-phenylethyl 2-hydroxybenzoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Acetic acid, phenylmethyl ester (CAS no.140-11-4), the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Acetic acid, phenylmethyl. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression derived equation. The BCF (bioaccumulation factor) value of Acetic acid, phenylmethyl was determined to be 18 dimensionless.

 

For the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), bioaccumulation study was conducted in test organism bluegill sunfish for determining the BCF (bioaccumulation factor) value of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. Bluegill sunfish (Lepomis macrochirus) was used as a test organism. The study was performed for a period of 21 days using radiolabeled C14 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester as a test chemical. The measured BCF (bioaccumulation factor) of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester in Bluegill sunfish (Lepomis macrochirus) was determined to be 663 and 772 dimensionless, respectively.

 

On the basis of above results for target chemical 2-phenylethyl 2-hydroxybenzoate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance 2-phenylethyl 2-hydroxy benzoate ranges from 1 –1560 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.