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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
Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of Tetraoctylammonium Bromide(14866-33-2)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances Tetraoctylammonium Bromide(14866-33-2)was predicted to be not sensitizing to the skin of female Dunkin-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 v3.4 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2017
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- No data available
- 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) - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- No data available
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Statistics:
- No data available
- Positive control results:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- No skin sensitization reaction was observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The skin sensitization potential of Tetraoctylammonium Bromide (14866-33-2)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances Tetraoctylammonium Bromide (14866-33-2) was predicted to be not sensitizing to the skin of female Dunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of Tetraoctylammonium Bromide(14866-33-2)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances Tetraoctylammonium Bromide(14866-33-2)was predicted to be not sensitizing to the skin of female Dunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Ammonium salt by Organic
Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "c"
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: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as 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 >> ROS formation
after GSH depletion (indirect) OR Radical >> ROS formation after GSH
depletion (indirect) >> Haloalcohols OR SN2 OR SN2 >> Alkylation OR SN2
>> Alkylation >> Alkylphosphates, Alkylthiophosphates and
Alkylphosphonates OR SN2 >> Alkylation by epoxide metabolically formed
after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed
after E2 reaction >> Haloalcohols OR SN2 >> Alkylation, direct acting
epoxides and related OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Primary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic azo OR SN2 OR SN2 >>
SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >>
Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carboxylic Acid Amides OR Acylation >>
Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 OR
AN2 >> Michael-type addition to quinoid structures OR AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
OR Ionic interaction OR Ionic interaction >> Electrostatic interaction
of tetraalkylamonium ion with protein carboxylates OR Ionic interaction
>> Electrostatic interaction of tetraalkylamonium ion with protein
carboxylates >> Tetraalkylammonium ions OR Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2
Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters
by Protein binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Esters of organic sulfonic or
sulfuric esters OR Quaternary organic ammonium compounds by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Br AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 16 - Oxygen O OR Group 16
- Sulfur S OR Group 17 - Halogens Cl by Chemical elements
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 6.11
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 15.1
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Additional information:
Skin sensitization
In different studies, Tetraoctylammonium Bromide(14866-33-2)has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in mouse for target chemical, Tetraoctylammonium Bromide(14866-33-2)and its structurally similar read across substancesDow Corning 5700 (27668-52-6)andCetrimonium chloride (112-02-7)the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of Tetraoctylammonium Bromide(14866-33-2)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances Tetraoctylammonium Bromide(14866-33-2)was predicted to be not sensitizing to the skin of female Dunkin-Hartley guinea pig.
Also it is further Supported by experimental study conducted by NTRL (NATIONAL TECHNICAL INFORMATION SERVICE , OT50546181, 09/01/92) to evaluate the skin sensitizing potential of read across substance Dow Corning 5700 (27668-52-6) in human . Skin sensitization test was performed by using Human repeated insult patch test (HRIPT) using 2% concentration. The test solution was freshly prepared daily. Based on the above observation Dow Corning 5700 (27668-52-6) was determined to be not sensitizing.
Also it is further Supported by experimental study conducted by European Commission (Opinion on alkyl (C16, C18, C22) trimethylammonium chloride, non-preservative uses, SCCP,2007) to evaluate the skin sensitizing potential of read across substance Ethyl butyrate (105-54-4) guinea pig . The skin sensitization study of Cetrimonium chloride(112-02-7) was performed by Buehler test using 30 female Pirbright albino guinea pigs in treated group and 10 in control group. Doses were selected on the bases of preliminary study using 6 animals.In induction phase, induction given on day 1, using 4 % concentration in water by topical application as2 x 2 cm cellulose patch to the clipped skin of the left flank. The patch was covered with an occlusive dressing for 6 hours and removed afterwards.The second induction given on day 8 and third on day 15 using same procedure on day first. During the induction phase, the skin sites were examined for local effects 24 hours after each treatment. In challenge phase, on day 29 test substance 1% concentration in same vehicle applied on a 2 x 2 cm patch to the clipped skin of the right flank and covered with an occlusive dressing for 6 hour and evaluated 24 and 48hr after removal of occlusive dressing .All animals were observed daily for signs of systemic toxicity. Body weights were recorded on days 1 and 31.No skin sensitizing reaction observed after challenge applications no clinical effects were observed. Body weight development of the treated group was not different from that of the control group. During the induction phase, treated animals showed slight to well-defined erythema and very slight oedema at the treated skin area. After challenge, skin reactions were observed neither in the treated group nor in the control group. Hence the Cetrimonium chloride (112-02-7) was considered to be not skin sensitizing in guinea pig.
Thus based on the above predictions onTetraoctylammonium Bromide(14866-33-2) as well as its read across and applying weight of evidence, it can be concluded that Tetraoctylammonium Bromide(14866-33-2) is not a skin sensitizer.
Thus comparing the above studies with the criteria of CLP regulation, Tetraoctylammonium Bromide(14866-33-2)can be considered as not classified for skin sensitization.
Justification for classification or non-classification
Thus comparing the above studies with the criteria of CLP regulation, Tetraoctylammonium Bromide(14866-33-2)can be considered as not classified for skin sensitization.
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