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EC number: 261-785-5 | CAS number: 59487-23-9
- 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
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2008
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Probably valid QSAR estimation of BCF using different QSAR models performed by Environment Canada. However reliability not assignable, as details on prediction not published in screening assessment report.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Environmental Agency Assessment Report
- Title:
- Screening Assessment for the Challenge 4-[[5-[[[4-(Aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide (Pigment Red 187)
- Author:
- Environment Canada, Health Canada
- Year:
- 2 008
- Bibliographic source:
- http://www.ec.gc.ca/ese-ees/default.asp?lang=En&n=DF97D5A1-1
Materials and methods
- Principles of method if other than guideline:
- QSAR estimation of fish BCF for Pigment Red 187 (CAS 59487-23-9).
There is a predictable relationship between KOW and the bioconcentration factor in lipids (Mackay 1982). The ratio log (CO/CW) has been estimated from the experimental solubilities of Pigment Red 187 in octanol (CO) and water (CW), and this experimentally derived ratio has been preferred over the model-derived log KOW for this pigment. This approach is supported by the observation that partitioning into octanol is a good indicator of a substance’s potential to partition into the lipid phase of aquatic biota (Bertelsen et al. 1998) and, for pigments, the observation that a reduced solubility in octanol translates into a similarly reduced bioconcentration factor (BCF) and bioaccumulation factor (BAF) in an aquatic organism (Banerjee and Baughman 1991).
A new set of BCF estimates for Pigment Red 187 has been obtained from quantitative structure-activity relationship (QSAR)-based bioaccumulation models, using the experimentally based value log (CO/CW) in place of the overestimated log KOW by KOWWIN (2000). The log (CO/CW) used for QSAR-estimations of BCF by Environment Canada is 0.4. This is identical to the value reported in IUCLID section 4.7 for Pigment Red 187 .
The following models were applied:
[BCFWIN] BioConcentration Factor Program for Windows [Estimation Model]. 2000. Version 2.15. Washington (DC): U.S. Environmental Protection Agency, Office of Pollution Prevention and Toxics; Syracuse (NY): Syracuse Research Corporation. This is an older version of the now available BCFBAF (EPI Suite), described in detail in the Key study on Bioconcentration for Pigment Red 2 of the Naphtol-AS category.
Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR Comb. Sci. 22(3): 337–345. This model is described in detail in the Key study on Bioconcentration for Pigment Red 2 of the Naphtol-AS category.
[OASIS Forecast] Optimized Approach Based on Structural Indices Set [http://oasis-lmc.org/]. 2005. Version 1.20. Bourgas (BG): Bourgas Prof. Assen Zlatarov University, Laboratory of Mathematical Chemistry. OASIS software forms the basis of the OECD QSAR Toolbox, widely appreciated as reliable instrument for QSAR estimations.
Test material
- Reference substance name:
- 4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
- EC Number:
- 261-785-5
- EC Name:
- 4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
- Cas Number:
- 59487-23-9
- Molecular formula:
- C34H28ClN5O7
- IUPAC Name:
- 4-({5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}diazenyl)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthamide
- Test material form:
- not specified
- Details on test material:
- Name of test material (as cited in study report): Screening Assessment for the Challenge 4-[[5-[[[4-(Aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide: Pigment Red 187
Analytical purity: Not specified
CAS: 59487-23-9
log Kow = 0.4
SMILES: O=C(Nc(c(OC)cc(OC)c1Cl)c1)c(c(O)c(N=Nc(c(OC)ccc2C(=O)Nc(ccc(C(=O)N)c3)c3)c2)c(c4ccc5)c5)c4
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 0.028 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Remarks on result:
- other: Gobas BCF T2LTL (Arnot & Gobas 2003)
- Type:
- BCF
- Value:
- 1.12 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Remarks on result:
- other: OASIS Forecast, 2005
- Type:
- BCF
- Value:
- 10 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Remarks on result:
- other: BCFWIN v. 2.15, U.S. EPA
Applicant's summary and conclusion
- Conclusions:
- Three different QSAR models were applied by Environment Canada to assess potential for bioconcentration of Pigment Red 187 in fish. The modelled BCF estimates for Pigment Red 187 are well below 1000 L/kg (log BCF between -1.34 and 1.0, depending on the model).
Pigment Red 187 is therefore expected to present a low bioaccumulation potential, because of its very limited affinity for the lipid phase of living organisms. - Executive summary:
Three different QSAR models were applied by Environment Canada to assess potential for bioconcentration of Pigment Red 187 in fish (reliability category 4 - not assignable, due to missing documentation on input and output parameters for QSAR models). The modelled BCF estimates for Pigment Red 187 are well below 1000 L/kg (log BCF between -1.34 and 1.0, depending on the model).
Pigment Red 187 is therefore expected to present a low bioaccumulation potential, because of its very limited affinity for the lipid phase of living organisms.
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