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EC number: 221-409-2 | CAS number: 3087-16-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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 and PBT profiler
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF Program (v3.00) model and PBT profiler
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt
- Molecular formula (if other than submission substance): C27H26N2O7S2.Na
- Molecular weight (if other than submission substance): 576.623 g/mol
- Smiles notation (if other than submission substance): 1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
-InChI: c12c(\C(c3ccc(N(C)C)cc3)=C3/C=C\C(=[N+](/C)C)C=C3)c(O)c(S(=O)(=O)[O-])cc1cc(S(=O)(=O)[O-])cc2.[Na+]
- Substance type: Organic - 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
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 3.2 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
- Executive summary:
From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is not expected to bio accumulate in the aquatic environment.
Reference
EPI SUITE prediction:
BCFBAF Program (v3.01) Results:
==============================
SMILES : c12c(C(c4ccc(N(C)C)cc4)=C3C=CC(=N(C)C)C=C3)c(O)c(S(=O)(=O)O)cc1cc(S(=
O)(=O)O)cc2
CHEM : Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylid
MOL FOR: C27 H27 N2 O7 S2
MOL WT : 555.64
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.00243 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: -2.61
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)
Description of key information
From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is not expected to bio accumulate in the aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.2 L/kg ww
Additional information
Three studies including predicted result from validated model and experimental data from authorative database for bioaccumulation endpoint of test chemical Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (Cas no. 3087-16-9) with relevant read across which is structurally similar to target were reviewed as follows:
First prediction report indicate from BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt not consider to bio accumulate in the aquatic environment.
Above estimated result of target supported by read across chemical malachite green (N-(4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride –Cas no. 569-64-2), indicates from authorative database HSDB an estimated BCF of 3 was calculated for malachite green(N-(4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride), using a log Kow of 0.62 and a regression derived equation.This BCF suggests the potential for bioconcentration in aquatic organisms is low.
One another read across chemical gentian violet (N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride -Cas no. 548-62-9) from same data source i.e HSDB database also assist to above both results as BCF of 3 observed using a log Kow of 0.51 and a regression derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.
From all studies BCF value observed in the range of 3-3.2 (L/Kg or dimensionless) which gives the common conclusion as test chemical Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (Cas no. 3087-16-9) is non bio accumulative in the aquatic environment.
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