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EC number: 401-540-3 | CAS number: 84632-65-5
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Qualifier:
- according to guideline
- Guideline:
- other: General Test Method for Measuring the Solubility of Organic Pigments (so-called “ETAD-method”)
- Principles of method if other than guideline:
- As determination of the octanol-water partition coefficient with standard methods is technically not feasible for the substance, the ETAD-method is applied. This method has been developed to assess the persistence and bioaccumulation properties of pigments (see also Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB assessment (Version 3.0)).
As a part of this method the water and octanol solubility of a pigment - after a thorough washing process - are determined separately. Then the ratio of the two solubilities is used as the octanol-water partition coefficient. - GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: A31506
- Expiration date of the lot/batch: -
- Purity test date: -
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Yes
- Preliminary purification step (if any): stirring in various solvents and filtration
- Final dilution of a dissolved solid, stock liquid or gel: -
- Final preparation of a solid: dry vacuuming at 160°C for 8 hours - Analytical method:
- other: UV/Vis
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.4
- Remarks on result:
- other: No temperature is specified, but ambient conditions can be assumed. No pH indicated.
- Details on results:
- - The maximum absorption peak wavelength of PR 254 is 513 nm in water and n-octanol.
- Solubility of the PR 254 in water:
Peak height in the water-saturated solution: 0.00002
The water solubility of the PR 254 : Cwater= 0.4 ppb (= 0.0004 mg/L solvent)
- Solubility of the PR 254 in n-octanol:
Peak height in the n-octanol-saturated solution: 0.0097
The n-octanol solubility of the PR 254 : Cn-octanol = 103 ppb (= 0.103 mg/L solvent)
- Log Kow = Log (Cn-octanol / Cwater) - Conclusions:
- The log kow of the registered substance has been determined as 2.4.
- Executive summary:
Determination of the octanol-water partition coefficient with standard methods is technically not feasible for substances with very low water and octanol solubility. Therefore, the substance's solubility was determined using the estimation method (solubility ratio). In particular, the so-called the 'ETAD-method', which is specifically suitable for pigments and that uses UV/VIS to determine concentrations in solutions, has been applied. It has been developed to assess the persistence and bioaccumulation properties of pigments (see also Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB assessment (Version 3.0)). As a part of this method the water and octanol solubility of a pigment - after a thorough washing process - are determined separately. Then the ratio of the two solubilities is used to estimate the the octanol-water partition coefficient.
Using this approach, the log kow of the substance has been determined as 2.4 by calculating the ratio of the solubilities in octanol (0.103 mg/L) and in water (0.0004 mg/L).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Justification for type of information:
- 1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The read-across is performed between two forms of the same substance. The identities of the two forms are describe below.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
The source form is 3,6-bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-1,4-dione (EC-no. 401-540-3), referred to here as PR254. PR254 is an organic mono-constituent substance with a typical purity of > 99.5% (w/w). It does not contain any impurity relevant for classification or labelling of the substance.
The target form is the nanoform of the source substance, referred to here as PR254 nanoform. As the source form, it has a typical purity of > 99.5% (w/w) and it does not contain any impurity relevant for classification or labelling of the substance. The PR254 nanoform is spheroidal with a pure polyhedral shape and is not surface-treated.
3. ANALOGUE APPROACH JUSTIFICATION
The two analogue forms have the same structure. Under ambient atmosphere, the specific surface energy of particles increases with decreasing particle size. Therefore, particle aggregate to reach an energy minimum. The driving forces are hydrogen bonds and van der Waals forces (π-π interaction). Substantial energy is required to disperse the PR254 nanoform aggregates to particles that fall under the nanoform definition.
PR254 was been tested extensively addressing information requirements of Annexes VII to IX without identifying any biological target. PR254 nanoform could potentially have biological targets due to the different particle size distribution, which would require processes capable of dispersing the aggregates, e.g. in aqueous milieu. However, both forms have been tested according to OECD Test Guideline 318, demonstrating that PR254 nanoform cannot be dispersed under the condition of the study, i.e. immediately after sonification re-forms aggregates. Also, PR254 aggregates to a large extent, but can be more easily dispersed than the nanoform. The experiments demonstrated that exposure in aqueous milieu will be primarily to aggregates, regardless of the PR254 form.
Therefore, it is concluded that both forms will behave identically in studies, in which they are applied under atmospheric conditions and/or in aqueous milieus, so that for the PR254 nano-form no specific biological targets need to be considered.
Physico-chemical properties
Most physico-chemical properties (PCP) are inherent properties of a substance, which are not affected by the substance form. In addition, many PCP are determined starting the experimental procedure under ambient conditions, at which both forms have a similar particle size distribution. Therefore, the octanol-water partition coefficient will also be similar and the read-across from the source to the target form is scientifically justified.
4. DATA MATRIX
The data matrix is included as Annex 1 in the assessment report ‘PR254 bulk nano analogue approach 210111’ attached here below under ‘Attached justification’. - Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: General Test Method for Measuring the Solubility of Organic Pigments (so-called “ETAD-method”)
- Principles of method if other than guideline:
- As determination of the octanol-water partition coefficient with standard methods is technically not feasible for the substance, the ETAD-method is applied. This method has been developed to assess the persistence and bioaccumulation properties of pigments (see also Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB assessment (Version 3.0)).
As a part of this method the water and octanol solubility of a pigment - after a thorough washing process - are determined separately. Then the ratio of the two solubilities is used as the octanol-water partition coefficient. - GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: A31506
- Expiration date of the lot/batch: -
- Purity test date: -
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Yes
- Preliminary purification step (if any): stirring in various solvents and filtration
- Final dilution of a dissolved solid, stock liquid or gel: -
- Final preparation of a solid: dry vacuuming at 160°C for 8 hours - Analytical method:
- other: UV/Vis
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.4
- Remarks on result:
- other: No temperature is specified, but ambient conditions can be assumed. No pH indicated.
- Details on results:
- - The maximum absorption peak wavelength of PR 254 is 513 nm in water and n-octanol.
- Solubility of the PR 254 in water:
Peak height in the water-saturated solution: 0.00002
The water solubility of the PR 254 : Cwater= 0.4 ppb (= 0.0004 mg/L solvent)
- Solubility of the PR 254 in n-octanol:
Peak height in the n-octanol-saturated solution: 0.0097
The n-octanol solubility of the PR 254 : Cn-octanol = 103 ppb (= 0.103 mg/L solvent)
- Log Kow = Log (Cn-octanol / Cwater) - Conclusions:
- The log kow of the registered substance has been determined as 2.4.
- Executive summary:
Determination of the octanol-water partition coefficient with standard methods is technically not feasible for substances with very low water and octanol solubility. Therefore, the substance's solubility was determined using the estimation method (solubility ratio). In particular, the so-called the 'ETAD-method', which is specifically suitable for pigments and that uses UV/VIS to determine concentrations in solutions, has been applied. It has been developed to assess the persistence and bioaccumulation properties of pigments (see also Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB assessment (Version 3.0)). As a part of this method the water and octanol solubility of a pigment - after a thorough washing process - are determined separately. Then the ratio of the two solubilities is used to estimate the the octanol-water partition coefficient.
Using this approach, the log kow of the substance has been determined as 2.4 by calculating the ratio of the solubilities in octanol (0.103 mg/L) and in water (0.0004 mg/L).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Remarks on result:
- other: could not reliably be determined
- Conclusions:
- The log Pow could not be determined experimentally, but was estimated using KOWWIN, version 1.67, as 2.20.
- Executive summary:
The log Pow could not be determined experimentally, but was estimated using KOWWIN, version 1.67, as 2.20.
Referenceopen allclose all
Description of key information
The log kow of the non-nanoform of the registered substance has been determined as 2.4. This result is read-across to the nanoform.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.4
- at the temperature of:
- 20 °C
Additional information
The solubility of the non-nanoform of the registered substance
was determined using the estimation method (solubility ratio). The log kow of the non-nanoform
of the substance has been determined by the ratio of the solubilities in octanol (0.103 mg/L) and in water (0.0004 mg/L) resulting in a value of 2.4.
This result is read-across to the nanoform.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.