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EC number: 251-068-5 | CAS number: 32503-27-8
- 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
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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N,N,N-tributylbutan-1-aminium hydrogen sulfate
- Molecular formula: C16 H36 N.H O4 S
- Molecular weight: 339.537 g/mol
- Smiles notation: C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChl: 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid - Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- No data available
- Test temperature:
- No data available
- pH:
- No data available
- Dissolved oxygen:
- No data available
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 156.38 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.
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" )
and ("f"
and (
not "g")
)
)
and "h" )
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 Ammonium salt by Organic
Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Nitrogen, single bonds [N{v+5}] AND
Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND Sulfite,
linear [-OS(=O)O-] by Organic functional groups (US EPA)
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 Anion AND Cation AND Quaternary
ammonium salt AND Sulfuric acid derivative by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
conjugate addition to activated alkene derivatives OR AN2 >>
Michael-type conjugate addition to activated alkene derivatives >>
Alpha-Beta Conjugated Alkene Derivatives with Geminal
Electron-Withdrawing Groups OR AN2 >> Schiff base formation by aldehyde
formed after metabolic activation OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols
OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR
SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Acylation involving
a leaving group after metabolic activation OR SN2 >> Acylation involving
a leaving group after metabolic activation >> Geminal Polyhaloalkane
Derivatives OR SN2 >> Alkylation OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by
DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids OR Transition Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Inorganic chemical OR Known precedent reproductive and
developmental toxic potential OR Not covered by current version of the
decision tree OR Organophosphorus compounds (1b) OR Piperazine-,
dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and
cyclohexanamine (17c) OR Toluene and small alkyl toluene derivatives
(8a) by DART scheme v.1.0
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.11
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.22
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 156.38 mg/L
Additional information
Short term toxicity to aquatic invertebrates was reviewed for N, N, N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8) with two predicted data and one experimental report for read across tetrabutylammonium bromide (1643-19-2) are 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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for N, N, N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
Another prediction on short-term toxicity of the substance to invertebrate was done using EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 1232.557 mg/L.
For the read across substance tetrabutylammonium bromide (CAS: 1643-19-2) by C. Pantani, et. al. (1995), a short term toxicity test (24 h) was undertaken to evaluate the effect of tetrabutylammonium bromide (TBABr) to Echinogammarus tibaldii, a benthic shredder amphipod with an important role in the detritus chain of rivers and streams. Organisms of the species E.tibaldii Pink & Stock (Crustacea, Amphipoda) were collected near the spring of the river Vera. The test was conducted following the guideline of OECD. The definitive tests were carried out in duplicate by adding 20 animals (Mature adult male) in each glass jar containing 250 mL of each precooled and aerated solution.The test carried out in static conditions without oxygenation; the animals were also not fed during experiment. After the experimental period the LC 50 value for tetrabutylammonium bromide (TBABr) (1643 -19 -2) for short term toxicity to aquatic invertebrates was determined to be >2000 mg/l.
On the basis of predicted results for N,N,N-tributylbutan-1-aminium hydrogen sulfate(CAS no 32503-27-8) and its read across, it can be considered that all the above weight of evidences has value greater than 100 mg/l which indicate that N,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8) was not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.
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