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EC number: 277-633-6 | CAS number: 73912-21-7
- 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: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWIN software by US-EPA
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OP3Oc4c(cc(cc4Cc5c(c(cc(c5)C)C2CCCCC2)O3)C)C1CCCCC1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The model and the training and validation sets are published by US Environmental Protection Agency (USA).
The Arnot-Gobas model estimates steady-state bioconcentration factor (BCF; L/kg) and bioaccumulation factor (BAF; L/kg) values for non-ionic organic chemicals in three general trophic levels of fish (i.e., lower, middle and upper) in temperate environments. The model calculations represent general trophic levels (i.e., not for a particular fish species) and are derived for “representative” environmental conditions (e.g., dissolved and particulate organic carbon content in the water column, water temperature). Thus, it provides general estimates for these conditions in absence of site-specific measurements or estimates. The default temperature for the BCF and BAF calculations is 10°C (temperate regions); therefore, the model predictions are not recommended for arctic, sub-tropical or tropical regions or for comparisons with other vastly different conditions (e.g., laboratory tests at ~25°C).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
The BCFBAF Program updates the BCF estimation methodology of the BCFWIN program by using an updated and better evaluated BCF database for selecting training and validation datasets. The exact same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF method for estimating BCF.
5. APPLICABILITY DOMAIN
The minimum and maximum values for molecular weight and logKow are listed below. Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone. These points should be taken into consideration when interpreting model results.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6- bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
Model predictions may be highly uncertain for chemicals that have estimated log KOW values > 9. The model is not recommended at this time for chemicals that appreciably ionize, for pigments and dyes, or for perfluorinated substances.
6. ADEQUACY OF THE RESULT
The organic substance 4,8-dicyclohexyl-6-hydroxy-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin lies within the applicability domain with a molecular weight of 438.54 g/mol and a logPow of 7.1. The result seems reasonable taking into account the structure of the substance and its water solubility. Due to the magnitude of the result and the suitable training set the result is considered as adequate. - Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- GLP compliance:
- no
- Type:
- BCF
- Value:
- 11 900 L/kg
- Type:
- other: logBCF
- Value:
- 4.08 dimensionless
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The study report describes a scientifically accepted calculation method for the BCF using the US-EPA software BCFBAF v3.01. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result is adequate for the regulatory purpose.
BCF = 11900 L/kg - Executive summary:
The bioaccumulation factor BCF of the substance 4,8-dicyclohexyl-6-hydroxy-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin was determined by the computer program BCFBAF v3.01 (EPIWIN software) by US-EPA (2012). The program uses the chemical structure of a compound to predict the bioaccumulation factor BCF. The structure is denoted in its SMILES notation. The experimentally determined logPow was entered manually. In this case a BCF of 1.19E4 l/kg was determined as result.
Adequacy of the QSAR:
- QSAR model is scientifically valid.
- The substance falls within the applicability domain of the QSAR model.
- The prediction is fit for regulatory purpose.
Reference
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 11 900 L/kg ww
Additional information
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.
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