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EC number: 238-936-9 | CAS number: 14866-33-2
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of the test material: Tetraoctylammonium bromide
- IUPAC name: Tetraoctylammonium bromide
- Molecular formula: C32H68NBr
- Molecular weight: 546.8002 g/mol
- Smiles: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
- Inchi : 1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical form: Solid powder (off white) - Analytical monitoring:
- no
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 148.66 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: NOT TOXIC
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((((((("a"
or "b" or ("c"
or "d" or "e" or "f" )
)
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and (
not "an")
)
)
and ("ao"
and (
not "ap")
)
)
and ("aq"
and "ar" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Cationic (quaternary ammonium)
surfactants by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Ammonium salt by Organic
Functional groups
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Nitrogen, single
bonds [N{v+5}] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anion AND Cation AND Quaternary
ammonium salt by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Halides by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] AND Linear C4
terminal chain [CCC-CH3] AND Methyl [-CH3] AND Quaternary amine by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Tertiary amine by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Slow by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "m"
Similarity
boundary:Target:
CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Cyanamide form OR Hydroxyazo
form - 1,5-H shift by Tautomers unstable
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B OR Organophosphates (Neurotoxicity) Rank A OR
Thioalcohols (Hepatotoxicity) No rank OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "t"
Similarity
boundary:Target:
CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Anion AND Cation AND Quaternary
ammonium salt by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Sulfenic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Anion AND Cation AND Quaternary
ammonium salt by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Sulfuric acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Oxocarboxylic acid OR
Perflourocarbons derivatives by Organic Functional groups (nested)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Phenol OR Piperazine OR Pyrazole
by Organic Functional groups (nested)
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Pyridine/ Pyridinium ion by
Organic Functional groups (nested)
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Surfactants - Anionic by Organic
Functional groups (nested)
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids OR
Transition Metals by Groups of elements
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Acrylates OR Aliphatic Amines by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Acrylamides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "am"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "an"
Referential
boundary: The
target chemical should be classified as Benzyl Alcohols by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ao"
Referential
boundary: The
target chemical should be classified as Surfactants-Cationic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ap"
Referential
boundary: The
target chemical should be classified as Methacrylates by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "aq"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.36
Domain
logical expression index: "ar"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 10.1
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 148.66 mg/L
Additional information
Following studies includes predicted data and experimental data of target chemical and structurally similar read across to conclude the
Tetraoctylammonium bromide (CAS: 14866-33-2) toxicity towards the aquatic invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
The predicted data is supported by the experimental data of structurally similar read across Methyloxirane (CAS: 75-56-9) from European Union Risk Assessment Report 2002, suggests that the Short-term toxicity to aquatic invertebrates test carried out according to US–EPA–660/3–75–009 test guidelines to study the effects of Methyloxirane on aquatic environment. test vessels were completely filled and sealed (closedsystem). Test condition were pH 8,0 – 8,1; 18 – 22 degree C; dissolved oxygen: 9.0 – 9.2 mg/l;Measured endpoint was immobilization.
The Effective concentration EC50 50% of Daphnia magna (Crustacea) at 48 hour(s) exposure period is 350 mg/l. It can be concluded that the Methyloxirane is not toxic to the aquatic environment.
Similar experimental study for another read across Docosane(CAS: 629-97-0) from Bulletin of Environmental Contamination and Toxicology 1980, indicats that the Short-term toxicity to aquatic invertebrates test as carried out according to the Methods for acute toxicity tests with fish, macroinvertebrates, and amphibians" (U.S. EPA 1975) to study the effects of Docosane on aquatic invertebrate. Daphnia magna (<24 hours old) used in these toxicity tests were from laboratory stocks cultured at EG&G, Bionomics. Water used to culture the organisms used in the initial tests was deionized reconstituted well water having a total hardness of 72 + 6 mg/L as CaCO3 and a pH of 7.0 + 0.2. Subsequently culture water was reconstituted according to U.S. EPA (1975) s a total Hardness of 173 _+ 13 mg/L as CaCO 3 and a pH of 8.0 - 0.2, to improve conditions for test organisms. If no mortality was observed in water flea populations exposed to a nominal concentration of approximately 500 mg/L, no additional concentrations were tested and the LC50 was estimated to be greater than the highest nominal concentration tested (>530 mg/L).
The Lethal concentration LD50 to 50% ofDaphnia magna at 48 h is 530 mg/L. Increasing trend of mortality was observed as effect measurement. It can be concluded form the mortality value that the Docosane is not toxic to the aquatic environment.
Thus based on the effect concentrations which is in the range 148.66 mg/l to530 mg/lgive the conclusion that test substanceTetraoctylammonium bromide (CAS: 14866-33-2)is likely to be non-toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.
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