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EC number: 246-758-8 | CAS number: 25251-42-7
- 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:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- BCFBAF Program (v3.00)
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name (IUPAC): 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C16H13NO7S2
- Molecular weight: 395.4107 g/mol
- Smiles notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
- InChl : 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
- Substance type: Organic
-Physical state: light grey coloured crystalline solid - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: estimated
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg. C
- 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:
- From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid is not expected to bio accumulate in the aquatic environment.
- Executive summary:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid is not expected to bio accumulate in the aquatic environment.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
CHEM :
MOL FOR: C16 H13 N1 O7 S2
MOL WT : 395.40
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.00884 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.914 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: -0.12
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 Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid is not expected to bio accumulate in the aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.162 L/kg ww
Additional information
Various predicted data for the target compound 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done from BCFBAF Program (v3.00) model of EPI suite (Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 Bio-concentration Factor at range pH 1-14 of the chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no. 25251-42-7) estimated to be 1.0 dimensionless.
Next prediction done by using SciFinder database of ACS (American Chemical Society, 2017) to estimate Bioconcentration factor (BCF) for test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.
Fourth prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 to estimate Bioconcentration factor (BCF) of test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS No: 25251-42-7) in aquatic organisms by at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless.
Last prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no.25251-42-7) was estimated to be 2.24 dimensionless it is based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (JCheck, 2017) conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 6-Amino-4-hydroxy-2-naphthalenesulfonic Acid (CAS no 90-51-7) on test organism Cyprinus carpio. Nominal concentrations used was 1st Concentration area: 1.0 mg/L (w/v), 2nd Concentration area: 0.1 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 335 ppm(w/v).Thus according to static Fish Test the BCF value 6-Amino-4-hydroxy-2-naphthalenesulfonic Acid was observed to be 0.1-0.5 L/kg at dose concentration 1.0 mg/L and 1-7.1 L/kg at dose concentration 0.1 mg/L on test organism Cyprinus carpio during 6 weeks period. These BCF values indicate that the read across substance 6-Amino-4-hydroxy-2-naphthalenesulfonic Acid is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.
On the basis of above results for target chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no.25251-42-7) (from EPI suite, ACD labs, Scifinder chemspider and CompTox Chemistry Dashboard 2017) and its read across chemical ( from J check) it can be concluded that the BCF value of test 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid ranges from 1.0 to 7.1 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid is expected to be non-bioaccumulative in the food chain.
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