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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

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 model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- IUPAC name:4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride
- Name of test material (as cited in study report): C.I. Basic Yellow 37
- Molecular formula (if other than submission substance): C21H29N3.ClH
- Molecular weight (if other than submission substance): 359.942 g/mol
- Smiles notation (if other than submission substance): C(=N)(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC.Cl
- InChI: 1S/C21H29N3.ClH/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4;/h9-16,22H,5-8H2,1-4H3;1H
- 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
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
22.33 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c(cc(c1)C(=N(H)(H)CL)c(ccc2N(CC)CC)cc2)c(c1)N(CC)CC

CHEM : Basic Yellow 37

MOL FOR: C21 H30 CL1 N3

MOL WT : 359.95

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

Summary Results:

Log BCF (regression-based estimate): 1.35 (BCF = 22.3 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.129 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.32 (BAF = 21 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.55

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 = 1.349 (BCF = 22.33 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bio concentration factor (BCF) for chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is 22.33 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is not expected to bio accumulate in the food chain.
Executive summary:

The estimated bio concentration factor (BCF) for chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is 22.33 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is not expected to bio accumulate in the food chain.

Description of key information

The estimated bio concentration factor (BCF) for chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is 22.33 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
22.33 L/kg ww

Additional information

Five studies including predicted data from validated models and experimental result of Bioaccumulation endpoint for the target chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride i.e C.I. Basic Yellow 37 (Cas no. 6358-36-7) and its structurally similar read across chemical were reviewed to summarize as follows:  

 

First study from prediction model EPI suite 2017 using BCFBAF Program (v3.01), the estimated bio concentration factor (BCF) for target chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37) is 22.33 L/kg wet-wt.

 

Similarly another prediction model PBT profiler; 2017 indicated that the Bioaccumulation factor (BCF) was predicted to be 22 L/kg wet-wt at 25 deg.C for 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride (C.I. Basic Yellow 37).

 

From J-check database;2017 for read across Cas no. 509-34-2 experimental study result suggest that Bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) and lipid content of test substance 3',6'Bis(diethylamino)spiro[isobenzofuran1(3H),9'[9H]xanthene]3one (Cas no.509-34-2) on test organism Cyprinus carpio.The purity of test substance by HPLC and LCMS was found to be 99.6% and water solubility value is 851mg/l at 25ᵒC .The recovery ratio is given-Test water: 97.8 % and Fish: 91.9 %  And Nominal concentrations used in the study as - 1st concentration area: 10 microg/L, 2nd concentration area: 1 microg/L and Range finding study was carried out on Rice fish (Oryzias latipes) and the 96 hr LC50 value was found to be > 10.0 mg/L.

By analytical methods, the limit of quantification was found to be-

Test water: (Fish: 9.3 ng/g)

1st concentration area: 0.18 µg/l

2nd concentration area: 0.018µg/l 

Whereas the lipid content at the start and end of exposure was found to be 2.87% and 1.94%, respectively. Thus according to guideline OECD Guideline 305 (Bioconcentration: Flow through Fish Test) the BCF value for test substance 3',6'Bis(diethylamino)spiro[isobenzofuran1(3H),9'[9H]xanthene]3one (Cas no.509-34-2) was observed to be <= 0.91 L/kg at dose concentration 10 microg/L and <= 9.1 L/kg at dose concentration 1 microg/L on test organism Cyprinus carpio during 28 day period. These values indicate that the substance is not bioaccumulative.

 

Other experimental result (CHRIP National Institute of Technology and Evaluation , 2017) for read across chemical 2-(3-diethyliminio-6-diethylamino-3H-xanthene-9-yl)benzoyl chloride; 9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthenium chloride i.e Rhodamine B (Cas no.81-88-9) indicate Bioaccumulation study was conducted in cyprinus carpio for 6 weeks and the BCF was found to be 0.2 and 1.7 L/Kg at the concentrations of 100 and 10 microgram /l for test substance Rhodamine B.

 

Last study from HSDB database; 2017 for read across chemical 4,4'-carbonimidoylbis(N,N-dimethylaniline) monohydrochloride i.e auramine hydrochloride (Cas no. 2465-27-2) indicated the BCF range for auramine hydrochloride was experimentally determined to be 3.8-16 in a flow-through test using carp, Cyprinus Carpio This BCF value indicates that auramine hydrochloride will not bioconcentrate in fish.

 

Thus based on the above all available studies for target as well as read-across substance, it is concluded that the test substance chemical 4,4'-carbonimidoylbis(N,N-diethylaniline) hydrochloride i.e C.I. Basic Yellow 37 (Cas no. 6358-36-7) is non Bioaccumulative in aquatic environment.