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EC number: 252-652-2 | CAS number: 35642-64-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- no guideline available
- 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 (IUPAC): 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid
- Molecular formula: C20H16ClN9O10S3
- Molecular weight: 674.0504 g/mol
- Smiles notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
- InChl: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
- Substance type: Organic
- Physical state: - 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:
- 3.162 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 2018, the estimated bio concentration factor (BCF) for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino- 6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (CAS No. 35642-64-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-[[2-[(aminocarbonyl) amino]-4-[(4- amino-6- chloro- 1,3,5-triazin-2-yl)amino] phenyl]azo]naphthalene-1,3,6-trisulphonic acid is non bioaccumulative in food chain.
- Executive summary:
Using BCFBAF Program (v3.00) model of EPI suite 2018, the estimated bio concentration factor (BCF) for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro -1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (CAS No. 35642-64-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-[[2-[(aminocarbonyl) amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino] phenyl]azo]naphthalene-1,3,6-trisulphonic acid is non bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : S(=O)(=O)(c1c(N=Nc4c(NC(=O)N)cc(Nc3nc(nc(n3)CL)N)cc4)cc2c(S(=O)(=O)O)
cc(S(=O)(=O)O)cc2c1)O
CHEM :
MOL FOR: C20 H16 CL1 N9 O10 S3
MOL WT : 674.04
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 7.13e-005 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.897 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: -0.66
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
Using BCFBAF Program (v3.00) model of EPI suite 2018, the estimated bio concentration factor (BCF) for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro -1,3,5-triazin-2-yl) amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (CAS No. 35642-64-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-[[2-[(aminocarbonyl) amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino] phenyl]azo]naphthalene-1,3,6 -trisulphonic acid is non bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.162 L/kg ww
Additional information
Various predicted data for the target compound 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid(CAS No. 35642-64-9) and supporting weight of evidence studies for its functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2018), the estimated bio concentration factor (BCF) for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro -1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (CAS No. 35642-64-9) is 3.162 L/kg wet-wt at 25 deg. C.
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017),the Bio-concentration Factor (BCF) at range pH 1-14 of the chemical 7-[[2-[(aminocarbonyl)amino]- 4-[(4-amino- 6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo] naphthalene-1,3,6-trisulphonic acid (CAS no. 35642-64-9) was estimated to be 1.0 dimensionless.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid(CAS No. 35642-64-9). The Bioconcentration factor (BCF) of test substance 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.
The Bioconcentration factor (BCF) of test chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo] naphthalene- 1,3,6- trisulphonic acid (CAS No: 35642 -64 -9) was estimated using Chemspider database(ChemSpider, 2017).The bioconcentration factor (BCF) of test substance 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (CAS no. 2611-82-7),bioaccumulation experiment was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances". Cyprinus carpio was used as a test organism for the study. Details on analytical methods involve the recovery ratio: Test water: 100% (The test solution were input analytical equipment directly), Fish: 82.4%, - Limit of quantitation: Test water: 1st concentration area : 21µg/l, 2nd concentration area : 2.1µg/l, Fish: 260 ng/g. Test chemical nominal conc. used for the study were 0.474mg/land 0.0474 mg/l, respectively. Range finding study involve the LC50 (96 hr) > 200 mg/l onRice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt on Cyprinus carpio was determined to be ≤ 0.55 L/Kg at a conc. of 0.474 mg/l and ≤ 5.6 L/Kg at a conc. of 0.0474 mg/l, respectively.
Another bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of the same read across chemical 1,3 -Naphthalenedisulfonic acid, 7 -hydroxy-8 -((4 -sulfo-1 -naphthalenyl)azo)-, trisodium salt (CAS no. 2611 -82 -7) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a measured water solubility of 80,000 mg/l and a recommended regression-derived equation. The estimated BCF (bioaccumulation factor) valueof 1,3 -Naphthalenedisulfonic acid, 7 -hydroxy-8 -((4 -sulfo-1 -naphthalenyl)azo)-, trisodium salt was determined to be 1.0 dimensionless.
On the basis of above results for target chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid(from EPI suite, ACD labs,SciFinder and ChemSpider database,2017) and for its read across substance (from authoritative database HSDB and J-CHECK, 2017), it can be concluded that the BCF value of test substance7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid is not expected to bioaccumulate in the food chain.
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