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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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 computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.01) model
GLP compliance:
no
Specific details on test material used for the study:
- Name of test material: 1,2-Benzenedicarboxylic acid, monopotassium salt
- Molecular formula: C8 H6 O4.K
- Molecular weight: 204.221 g/mol
- Smiles notation: c1(c(cccc1)C(=O)[O-])C(O)=O.[K+]
- InChl: 1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1- Substance type: Organic
- Physical state: Solid
Radiolabelling:
no
Vehicle:
not specified
Test organisms (species):
other: fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Hardness:
No data
Test temperature:
25 deg.C
pH:
No data
Dissolved oxygen:
No data
TOC:
No data
Salinity:
No data
Conductivity:
No data
Details on test conditions:
No data
Nominal and measured concentrations:
No data
Reference substance (positive control):
not specified
Temp.:
25 °C
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Other details not available

BCFBAF Program (v3.01) Results:

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

SMILES : OC(=O)c1ccccc1C(=O)O

CHEM : 1,2-Benzenedicarboxylic acid, monopotassium salt

MOL FOR: C8 H6 O4

MOL WT : 166.13

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0633 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.11 (BAF = 1.3 L/kg wet-wt)

Log Kow (experimental): 0.73

Log Kow used by BCF estimates: 0.73

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:
Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 3.162 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 3.162 L/kg wet-wt at 25 deg.C.Based on the BCF concentration it is concluded that the test chemical hydrogen potassium phthalate in 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 of EPI suite the Bioaccumulation factor (BCF) was predicted to be 3.162 L/kg wet-wt at 25 deg.C.Based on the BCF concentration it is concluded that the test chemical hydrogen potassium phthalate in non bioaccumulative in nature as it dose not exceed the BCF criteria of 2000.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Experimental and Predicted data of Bioaccumulation endpoint for the target chemical hydrogen potassium phthalate (Cas no. 877-24-7) and its read across chemical were reviewed to summarize as follows:  

 

From predicted model EPI suite 2017 using BCFBAF Program (v3.01) indicate that Bioaccumulation factor (BCF) was predicted to be 3.162 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical hydrogen potassium phthalate in non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

 

Whereas from PBT profiler computational model the Bio concentration factor (BCF) was estimated to be 3.2 for test substance hydrogen potassium phthalate.   

 

From HSDB database (2017); for the read across chemical Phthalic acid (Cas no. 88-99-3) an estimated BCF of 3 was calculated, using a log Kow of 0.73 and a regression-derived equation ,this BCF suggests the potential for bioconcentration in aquatic organisms is negligible.

And information from an authorative database ECOTOX (2017) for read across Benzoic Acid (Cas no. 65-85-0) indicates, on the basis of accumulation effect, the Bioconcentration factor (BCF) for test substance Benzoic acid was observed to be 21 for dose concentration 1.78 ug/L in fish Gambusia affinis (Western Mosquitofish) for exposure period of 24 hrs. Based on the result it is concluded that the test substance is non bioaccumulative in nature.

Thus based on the above all studies it is concluded that the test substance hydrogen potassium phthalate (Cas no. 877-24-7) is non Bioaccumulative in aquatic environment.