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EC number: 701-338-8 | CAS number: -
- 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
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because direct and indirect exposure of the aquatic compartment to the substance is unlikely
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Endpoint:
- bioaccumulation: aquatic / sediment
- 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 adequate and reliable documentation / justification
- Remarks:
- Bioaccumulation prediction using BCFBAF, version 3.01, a validated QSAR model included as part of the United States Environmental Protection Agency's EPI Suite modeling program, a publicly-available modeling software contained within the OECD QSAR Toolbox.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Bioaccumulation prediction for the substance using BCFBAF, version 3.01, a validated QSAR model included as part of the United States Environmental Protection Agency's EPI Suite modeling program, a publicly-available modeling software contained within the OECD QSAR Toolbox.
- Details on estimation of bioconcentration:
- Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596 - Conclusions:
- The BCF of the substance, was estimated to be 234.6 L/kg wet weight, based on the octanol-water partition coefficient (log Kow = 9.36). The substance was predicted to be non-bioaccumulative for purposes of classification (BCF < 500) and PBT evaluation (BCF < 2000). Although the predicted BCF exceeded the guideline for food chain exposures (BCF < 100), the substance exhibits mitigating factors (ready biodegradability and rapid hydrolysis).
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Bioaccumulation prediction using BCFBAF, version 3.01, a validated QSAR model included as part of the United States Environmental Protection Agency's EPI Suite modeling program, a publicly-available modeling software contained within the OECD QSAR Toolbox; the modelling was conducted on the hydrolysis product of the substance, by read-across based on an analogue substance.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The BCFBAF program estimates BCF of an organic compound using the compound's octanol-water partition coefficient (Kow), based upon the separate regressions for non-ionic and ionic organic compounds, based on the methodology of Meylan, et al. (1997, 1999).
- GLP compliance:
- no
- Details on estimation of bioconcentration:
- Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent) - Conclusions:
- The BCF of octadecenyl succinic acid, the hydrolysed form of the substance, was estimated to be 56.23 L/kg wet weight, based on the octanol-water partition coefficient (log Kow = 7.80) of the hydrolysis product. The hydrolysed form of the substance was predicted to be non-bioaccumulative with respect to food chain exposures (BCF < 100), classification (BCF < 500) and PBT evaluation (BCF < 2000).
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Bioaccumulation prediction using BCFBAF, version 3.01, a validated QSAR model included as part of the United States Environmental Protection Agency's EPI Suite modeling program, a publicly-available modeling software contained within the OECD QSAR Toolbox; the modelling was conducted on the hydrolysis product of the substance, by read-across based on an analogue substance.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6. This study was conducted on octadecenyl succinic acid (CAS 28299-29-8), an analogue substance used as the source of information for the assessment of the target substance through read-across. Therefore, this study is informative for evaluation of the environmental fate and toxicity of the target substance, Reaction products of furan-2,5-dione and octadec-1-ene (known here as n-ODSA EC 701-338-8; no CASRN available), and it is adequate for classification and risk assessment.
- Reason / purpose for cross-reference:
- read-across source
- Principles of method if other than guideline:
- The BCFBAF program estimates BCF of an organic compound using the compound's octanol-water partition coefficient (Kow), based upon the separate regressions for non-ionic and ionic organic compounds, based on the methodology of Meylan, et al. (1997, 1999).
- GLP compliance:
- no
- Details on estimation of bioconcentration:
- Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent) - Conclusions:
- The BCF of octadecenyl succinic acid, the hydrolysed form of the substance, was estimated to be 56.23 L/kg wet weight, based on the octanol-water partition coefficient (log Kow = 7.80) of the hydrolysis product. The hydrolysed form of the substance was predicted to be non-bioaccumulative with respect to food chain exposures (BCF < 100), classification (BCF < 500) and PBT evaluation (BCF < 2000).
Referenceopen allclose all
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(OC(=O)C1)C1CC=CCCCCCCCCCCCCCCC
CHEM : 2,5-Furandione, dihydro-3-(2-octadecenyl)-
MOL FOR: C22 H38 O3
MOL WT : 350.55
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.37 (BCF = 235 L/kg wet-wt)
Biotransformation Half-Life (days) : 24.5 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.06 (BAF = 1.15e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 9.36
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 2.370 (BCF = 234.6 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIP | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 1 | -CH2- [cyclic] | 0.0963 | 0.0963
Frag | 1 | -CH - [cyclic] | 0.0126 | 0.0126
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 9.36 (KowWin estimate) | 0.3073 | 2.8772
MolWt| * | Molecular Weight Parameter | | -0.8989
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.3898
RESULT | Bio Half-Life (days) | | 24.53
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.02825 /day (10 gram fish)
kM (Rate Constant): 0.01589 /day (100 gram fish)
kM (Rate Constant): 0.008934 /day (1 kg fish)
kM (Rate Constant): 0.005024 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.319 (BCF = 20.86 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.062 (BAF = 1.153e+004 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.455 (BCF = 28.54 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 4.094 (BAF = 1.242e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.497 (BCF = 31.43 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.116 (BAF = 1.306e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.535 (BCF = 343 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.233 (BAF = 1.709e+006 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : OC(=O)C(CCCCCCCCC=CCCCCCCCC)CC(=O)O
CHEM : Octadecenylsuccinic acid
MOL FOR: C22 H40 O4
MOL WT : 368.56
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
Biotransformation Half-Life (days) : 22.3 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 5.26 (BAF = 1.81e+005 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.80
Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent)
Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : OC(=O)C(CCCCCCCCC=CCCCCCCCC)CC(=O)O
CHEM : Octadecenylsuccinic acid
MOL FOR: C22 H40 O4
MOL WT : 368.56
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
Biotransformation Half-Life (days) : 22.3 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 5.26 (BAF = 1.81e+005 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.80
Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent)
Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
Description of key information
Bioaccumulation testing was waived, in accordance with Regulation (EC) No.1907/2006, Annex IX, Column 2.
Key value for chemical safety assessment
Additional information
Bioaccumulation testing of the substance in aquatic species need not be conducted if direct and indirect exposure of the substance is unlikely. The substance is expected to undergo rapid hydrolysis and degrade rapidly in the environment. The substance undergoes rapid hydrolysis in the presence of water, and has been shown to be readily biodegradable, but failing the 10-day window. Therefore, bioaccumulation testing in aquatic species is not indicated.
In two supporting studies, the bioconcentration factor (BCF) was predicted through QSAR, by read-across based on a chemical analogue. The QSAR model, BCFBAF version 3.01, was included as part of the United States Environmental Protection Agency's EPI Suite modeling program, a publicly-available modeling software contained within the OECD QSAR Toolbox.
In the first supporting study, the BCF of the substance was estimated as 236.4 L/kg, based on the octanol-water partition coefficient (log Kow= 9.36). The substance was predicted to be non-bioaccumulative for purposes of classification (BCF < 500) and PBT evaluation (BCF < 2000). Although the predicted BCF exceeded the guideline for food chain exposures (BCF < 100), the substance exhibits mitigating factors (ready biodegradability and rapid hydrolysis).
Due to the expected rapid hydrolysis of the substance, the predicted BCF for octadecenyl succinic acid, the hydrolysis product of the substance, was determined in the second supporting study. The BCF for octadecenyl succinic acid was estimated as 56.23 L/kg wet weight, based on the regression-based estimate. Thus, the hydrolysis product of the substance was shown to be non-bioaccumulative for purposes of food chain exposures (BCF < 100), environmental classification (BCF < 500) and PBT evaluation (BCF < 2000).
This information is from the substance octadecenyl succinic acid (CAS 28299-29-8), an analogue substance used for the assessment of several endpoints through read-across. The hypothesis for read-across between the substance being registered (Reaction products of furan-2,5-dione and octadec-1-ene; known here as n-ODSA EC 701-338-8; no CASRN available), and the analogue substance is a common functional group. The common functional group is a 2,5-furandione, dihydro- structure (also known as a succinic anhydride) or its hydrolysed form of butanedioic acid (also known a s succinic acid), to which is attached a linear, 18-carbon alkenyl group. The anhydride moiety is quickly hydrolysed to the dioic acid form in the environment; thus, the analogue substance (octadecenyl succinic acid) is the hydrolysed form of the substance being registered (n-ODSA EC 701-338-8). The dioic acid form of the moiety is expected to be representative of the environmental fate properties and aquatic toxicity of the anhydride form of the moiety. For each endpoint study based upon read-across, the analogue approach is substantiated by an evaluation provided in the Analogue Approach Report Format (AARF) attached to the endpoint study summary file. The AARF allows the read-across information to fulfil the information requirements of the REACH Annexes VII-X, to be the basis for classification and labelling decisions, and for risk assessment.
Therefore, the substance is characterised by properties that reduce concern for bioaccumulation potential: rapid hydrolysis to octadecenyl succinic acid, and rapid degradation in the environment. The hydrolysis product of the substance, octadecenyl succinic acid, was shown to be non-bioaccumulative. Therefore, the QSAR modeling conducted in the supporting studies show that bioaccumulation testing in aquatic species is not indicated.
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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