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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
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 : 1,4-bis[(2-methylphenyl)amino]anthraquinone
- Molecular formula : C28H22N2O2
- Molecular weight : 418.494 g/mol
- Smiles notation : c1cc2C(=O)c3c(C(=O)c2cc1)c(Nc1ccccc1C)ccc3Nc1c(cccc1)C
- InChl : 1S/C28H22N2O2/c1-17-9-3-7-13-21(17)29-23-15-16-24(30-22-14-8-4-10-18(22)2)26-25(23)27(31)19-11-5-6-12-20(19)28(26)32/h3-16,29-30H,1-2H3
- 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
pH:
0
Type:
BCF
Value:
6 215 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.8 ± 1.0
Key result
pH:
1
Type:
BCF
Value:
7 406 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
pH:
2
Type:
BCF
Value:
7 550 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
pH:
3
Type:
BCF
Value:
7 565 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
Type:
BCF
Value:
7 567 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: no data
Remarks on result:
other: BCF reported at pH range 4-14
Validity criteria fulfilled:
not specified
Conclusions:
Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 6215, 7406, 7550, 7565 and 7567 at pH range 0, 1, 2, 3 and 4-14, respectively.
Executive summary:

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS no. 6737 -68 -4) was estimated to be 6215, 7406, 7550, 7565 and 7567 at pH range 0, 1, 2, 3 and 4-14, respectively. This value indicates that the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was considered to be very bioaccumulative in aquatic organisms.

Description of key information

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS no. 6737 -68 -4) was estimated to be 6215, 7406, 7550, 7565 and 7567 at pH range 0, 1, 2, 3 and 4-14, respectively. This value indicates that the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was considered to be very bioaccumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):
7 567 dimensionless

Additional information

Various predicted data and experimental study for the target compound1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS No. 6737-68-4) 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 (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) of the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS no. 6737 -68 -4) was estimated to be 6215, 7406, 7550, 7565 and 7567 at pH range 0, 1, 2, 3 and 4-14, respectively. This value indicates that the test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was considered to be very bioaccumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 6684.17 at pH 5.5 and 6684.65 at pH 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone is expected to very bioaccumulate in the food chain.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone (CAS No. 6737 -68 -4). The bioconcentration factor (BCF) of 1,4-bis[(2-methylphenyl)amino]anthraquinone was estimated to be 118000 at pH 1 and 120000 at pH range 2-10, respectively (at 25 deg C) which does exceeds the bio-concentration threshold of 5000, indicating that the chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone is expected to very bioaccumulate in the food chain.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,4-bis(isopropylamino)-9,10-anthraquinone (CAS no. 14233-37-5),bioaccumulation experiment was conducted on test organism Cyprinus carpio for 60 days for evaluating the bioconcentration factor (BCF value) of 1,4-bis(isopropylamino)-9,10-anthraquinone. The study was performed according to “OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)” and other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.001mg/l and 0.0001 mg/l, respectively. Test chemical solution was prepared in HCO-20. Analytical method involve the recovery ratio: Test water :96.9%, Fish : 84.9 %, - Limit of quantitation : Test water : 1st concentration area : 0.058 microg/L, 2nd concentration area : 0.0058 microg/L, Fish : 6.2 ng/g. Range finding study involve the LC50 (96 hr) > 0.100 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 1,4-bis(isopropylamino)-9,10-anthraquinone on Cyprinus carpio was determined to be 5400 L/Kg at a conc. of 0.001 mg/l and 5300 L/Kg at a conc. of 0.0001 mg/l, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,4-bis(isopropylamino)-9,10-anthraquinone is expected to very bioaccumulate in the food chain.

 

On the basis of above overall results for target chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone (from ACD labs,ChemSpider and Scifinder,2017) and for its read across substance from authoritative database (J-CHECK, 2017), it can be concluded that the BCF value of test substance 1,4-bis[(2-methylphenyl)amino]anthraquinone ranges from 6215– 120000, which does exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,4-bis[(2-methylphenyl)amino]anthraquinone is expected to be very bioaccumulate in the food chain.

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