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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
Data is from computational model developed by USEPA
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
Specific details on test material used for the study:
- Name of test material (IUPAC name): 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Common name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mol
- Smiles notation: CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- InChl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimation
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:
0.5 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative
Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No. 84000-82-8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
0.5 L/kg ww

Additional information

Bioaccumulation : Aquatic/sediments:

Various predicted data for the target compound1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate ( CAS no. 84000 -82 -8) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below.

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

The above predicted data was supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for functionally similar read across substance Benzyldimethylamine (CAS:103-83-3).

The test material N,N-Dimethylbenzylamine was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks with Nominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/LThe observed BCF value was considered to be in the range of <=6.2– 22 . Thus based on the result it is concluded that the test substanceNominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/L is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000. Hence,Nominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/L  was considered to be not bio-accumulative.

The above experimental data was further supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for functionally similar read across substance

The test materialN-Methylacetanilide   was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks withNominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)The observed BCF value was considered to be <=1.7 . Thus based on the result it is concluded that the test substanceNominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000. Hence,Nominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)  was considered to be not bio-accumulative.

On the basis of above results for target chemical1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate( EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK &Advisory Board for Environmentally Relevant Existing Substancesand peer reviewed journal), it can be concluded that the test substance1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetatecan be expected to benot bio-accumulative.