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EC number: 257-913-4 | CAS number: 52434-90-9
- 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
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- SOFTWARE: EPI-Suite v4.11 (BIOWIN v3.01)
SMILES USED AS INPUT FOR THE MODEL: C1(=O)N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C(=O)N1CC(Br)CBr
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. 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 has also been expanded to include the screening estimation of whole body primary Biotransformation half-lives and rate constants for discrete organic chemicals in fish and the estimation of the Bioaccumulation factor by the Arnot-Gobas BAF-BCF model (Arnot and Gobas, 2003). - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Type:
- BCF
- Value:
- 202 L/kg
- Type:
- BAF
- Value:
- 12.5 L/kg
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Calulated BCF is 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate).
Calculated BAF is 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic). - Executive summary:
The bioaccumulation potential of substance AP 729 has been predicted using the EPI-Suite (v4.11) BCFBAF v3.01 models and gave the following results:
BCF = 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate)
BAF = 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic)
Biotransformation Half-Life (days) = 1.87e-005 (normalized to 10 g fish)It is therefore concluded that the potential for bioaccumulation of the substance is low and biotrasformation is very fast.
Reference
Summary results:
Log BCF (regression-based estimate): 2.31 (BCF = 202 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.87e-005 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)
Log BCF (regression-based estimate):
Log Kow used by BCF estimates: 4.00 (user entered)
Equation Used to Make BCF estimate: Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 2.306 (BCF = 202.4 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 6 | Aliphatic bromide [-Br] | 0.2734 | 1.6404 |
Frag | 3 | Urea [N-C(=O)-N] | -1.2549 | -3.7646 |
Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451 |
Frag | 3 | -CH- [linear] | -0.1912 | -0.5737 |
L Kow | * | Log Kow = 4.00 (user-entered) | 0.3073 | 1.2294 |
MolWt | * | Molecular Weight Parameter |
| -1.8686 |
Const | * | Equation Constant |
| -1.5371 |
RESULT | LOG Bio Half-Life (days) | -4.7291 | ||
RESULT | Bio Half-Life (days) | 1.866e-005 | ||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
Biotransformation Rate Constant:
kM (Rate Constant): 25 /day (10 gram fish) **
kM (Rate Constant): 14.06 /day (100 gram fish) **
kM (Rate Constant): 7.906 /day (1 kg fish) **
kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.096 (BCF = 12.49 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.49 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.222 (BCF = 16.67 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.222 (BAF = 16.67 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.260 (BCF = 18.18 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.262 (BAF = 18.27 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.015 (BCF = 1034 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.373 (BAF = 2360 L/kg wet-wt)
Description of key information
The bioaccumulation potential of substance AP 729 has been predicted using the EPI-Suite (v4.11) BCFBAF v3.01 models and gave the following results:
BCF = 202 L/kg wet-wt (Log BCF = 2.31, regression-based estimate)
BAF = 12.5 L/kg wet-wt (Log BAF = 1.10, Arnot-Gobas upper trophic)
Biotransformation Half-Life (days) = 1.87e-005 (normalized to 10 g fish)
It is therefore concluded that the potential for bioaccumulation of the substance is low and biotrasformation is very fast.
Key value for chemical safety assessment
- BCF (aquatic species):
- 202 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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