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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Remarks:
aquatic organisms
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
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using Bioconcentration factor (v12.1.0.50374).This particular module provides bioconcentration factor (BCF) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa. The BCF and Koc values characterize the tendency for a compound to accumulate in aquatic organisms and soil respectively, putting these two values among the most important ones in the assessment of environmental fate of chemicals.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 1,4-phenylene bis[(4-phenoxyphenyl)-methanone]
- Molecular formula: C32H22O4
- Molecular weight: 470.5218 g/mol
- Smiles : c1ccc(cc1)Oc2ccc(cc2)C(=O)c3ccc(cc3)C(=O)c4ccc(cc4)Oc5ccccc5
- InChI : 1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H
- Substance Type: Organic
- Physical State: Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: aquatic organisms
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Reference substance (positive control):
not specified
Key result
Type:
BCF
Value:
4 494 347 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: no data
Remarks on result:
other: BCF reported at pH range 1-14, respectively.
Validity criteria fulfilled:
not specified
Conclusions:
Using Bio-concentration Factor module Bio-concentration Factor of the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] was estimated to be 4494347 at pH range1-14, respectively.
Executive summary:

Using Bio-concentration Factor module Bio-concentration Factor of the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (CAS no. 54299 -17 -1) was estimated to be 4494347 at pH range 1-14, respectively. This value indicates that the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] was considered to be very bioaccumulative in aquatic organisms.

Description of key information

Using Bio-concentration Factor module Bio-concentration Factor of the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (CAS no. 54299 -17 -1) was estimated to be 4494347 at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). This value indicates that the test substance 1,4-phenylene bis[(4-phenoxyphenyl)- methanone] was considered to be very bioaccumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):
4 494 347 dimensionless

Additional information

Various predicted data for the target compound 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (CAS No. 54299-17-1) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done by using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)), Bio-concentration Factor of the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (CAS no. 54299 -17 -1) was estimated to be 4494347 at pH range 1-14, respectively. This value indicates that the test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] was considered to be very bioaccumulative in aquatic organisms.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (CAS No. 54299 -17 -1). The bioconcentration factor (BCF) of 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] was estimated to be 1000000 at pH range 1-10 respectively (at 25 deg C) which exceeds the bio concentration threshold of 5000, indicating that the chemical 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] is expected to very bioaccumulate in the food chain.

 

In a supporting weight of evidence study from authoritative database (2018) for the test item,the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a measured water solubility of 0.0179 mg/l and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 5900 dimensionless, which exceeds the bioconcentration threshold of 5000, indicating that the test chemical is considered to be very bioaccumulative in aquatic organisms.

 

On the basis of above results for target chemical 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] (from modelling databases,2017), it can be concluded that the BCF value of test substance 1,4-phenylene bis[(4-phenoxyphenyl)-methanone] ranges from 1000000 –4494347 which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,4-phenylene bis[(4-phenoxyphenyl)-methanone]  is expected to very bioaccumulate in the food chain.