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EC number: 240-005-7 | CAS number: 15876-39-8
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, 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:
- KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW.
- Qualifier:
- according to guideline
- Guideline:
- other: refer principle below
- Principles of method if other than guideline:
- KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW.
- GLP compliance:
- not specified
- Type of method:
- other: calculation
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (as cited in study report):Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate]
- Molecular formula :C20H8Br4O5.2/3Al
- Molecular weight :1991.5992 g/mol
- InChl :1S/3C20H8Br4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
- Substance type:Organic
- Physical state:Solid - Radiolabelling:
- not specified
- Computational methods:
- KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 3.229
- Remarks on result:
- other:
- Remarks:
- calculated based on Kow
- Adsorption and desorption constants:
- KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.
- Details on results (Batch equilibrium method):
- KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The logarithmic Koc for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.
- Executive summary:
KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.
Reference
Description of key information
KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 990.65
Additional information
Results of prediction of target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) and supporting weight of evidence study of its read across chemical adsorption endpoint were summarized below.
KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] by Kow method it can be concluded that this test chemical can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.
In the supporting weight of evidence study for its read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid(D&C Red No. 21) the Organic carbon-water partition coefficient i.e adsorption coefficient (Log Koc) by PCKOCWIN 2000 model was estimated to be 4.276. This log Koc value indicate that the read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid (D&C Red No. 21) has strong sorption to soil and sediment and therefore has negligible to slow migration potential to ground water.
Both the studies indicate that the test chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) can have strong sorption to soil and sediment and therefore has negligible to slow migration potential to ground water.
[LogKoc: 3.299]
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