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EC number: 206-220-5 | CAS number: 311-28-4
- 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 N,N,N-tributylbutan-1-aminium iodide(311-28-4) estimated by using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances N,N,N-tributylbutan-1-aminium iodide (311-28-4) was predicted to be not sensitizing to the skin of Crj: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:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Predication was done using OECD QSAR toobox v3.4
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- Not specified
- Specific details on test material used for the study:
- Name of test material (as cited in study report): 1Butanaminium, N,N,Ntributyl,iodide
Molecular Formula: C16H36N.I
Molecular Weight: 369.367g/mol
Smiles notation: [N+](CCCC)(CCCC)(CCCC)CCCC.[IH]
Substance type: Organic
Physical state: not specified - Species:
- guinea pig
- Strain:
- other: Crj:Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: Charles River Japan, Inc.
- Age at study initiation: Five weeks old.
- Weight at study initiation: 277 - 315 g
- Housing: The animals were housed in a stainless wire hanger cage (36 cmD X 25 cmW X 18 cmH) in a barrier-system-animal room.
- Diet (e.g. ad libitum): Commercial diet (RC4) ad libitum
- Water (e.g. ad libitum): Mains water ad libitum (Kaizu-cho, Kaizu-gun, Gifu, Japan)
- Acclimation period: One week
ENVIRONMENTAL CONDITIONS
- Temperature (°C): Room temperature of 20 - 26 deg C.
- Humidity (%): Relatively 40 - 70%
- Air changes (per hr): 12 - 18 exchanges/hour
- Photoperiod (hrs dark / hrs light): Light for 12 hours followed by 12 hours darkness.
IN-LIFE DATES: From: Day 0 To: Day 25 - Route:
- intradermal and epicutaneous
- Vehicle:
- other: physiological saline and water for injection
- Concentration / amount:
- or intradermal induction :Test group: (1) Physiological saline + Freund's complete adjuvant (FCA), (2) 0.01% as suspension in physiological saline, (3) 0.01% of the substance + FCA
Control group: (1) Physiological saline + FCA, area (2) physiological saline, (3) Physiological saline + FCA
for epicutaneous application :
Test group: 10% as as suspension in water for injection
Control group: water for injection - Day(s)/duration:
- 48hr
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- water
- Concentration / amount:
- 0.5, 0.3, 0.1, 0.05, 0.03 and 0.01% as suspension in water.
- Day(s)/duration:
- 24hr
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- Total :15
Test group:10
control group :5 - Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Statistics:
- Not specified
- Positive control results:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 0.01%
- No. with + reactions:
- 0
- Clinical observations:
- No skin sensitization reaction observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Not sensitzing
- Conclusions:
- The skin sensitization potential of N,N,N-tributylbutan-1-aminium iodide (311-28-4) 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. N,N,N-tributylbutan-1-aminium iodide (311-28-4) was predicted to be not sensitizing to the skin of Crj:Hartley guinea pig.
- Executive summary:
The skin sensitization potential of N,N,N-tributylbutan-1-aminium iodide(311-28-4) 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 N,N,N-tributylbutan-1-aminium iodide (311-28-4) was predicted to be not sensitizing to the skin of Crj:Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 6 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 (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and "m" )
)
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 Ammonium salt AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Nitrogen,
single bonds [N{v+5}] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
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 >>
Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and
related >> Epoxides OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at
an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at an sp3 Carbon
atom >> Phosphates by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Transition Metals by Groups of
elements
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.94
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 8.6
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, N,N,N-tributylbutan-1-aminium iodide(311-28-4) has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction is based on in vivo experiments in guinea pig for target chemical N,N,N-tributylbutan-1-aminium iodide(311-28-4) and its structurally similar read across substancesTributylamine (102 -82 -9). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across.
The skin sensitization potential of N,N,N-tributylbutan-1-aminium iodide(311-28-4) 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 N,N,N-tributylbutan-1-aminium iodide (311-28-4) was predicted to be not sensitizing to the skin of Crj:Hartley guinea pig.
Further supported by experimental data conducted by Benson A (SIDS Initial Assessment Report, CoCAM, 2014.) on structurally similar read across substance Tributylamine (102 -82 -9)inguinea pig. The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. Skin sensitization study of Tributylamine (102 -82 -9) was performed in guinea pig by Buehler test .The test showed no sign of skin sensitization in guinea pig. Therefore Tributylamine (102 -82 -9) was considered to be not sensitizing in guinea pig .
Thus based on the above predictions on N,N,N-tributylbutan-1-aminium iodide(311-28-4) as well as its read across substances and applying weight of evidence, it can be concluded that N,N,N-tributylbutan-1-aminium iodide(311-28-4) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, N,N,N-tributylbutan-1-aminium iodide(311-28-4) can be considered as not classified for skin sensitization effects.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, N,N,N-tributylbutan-1-aminium iodide(311-28-4) can be considered as not classified for skin sensitization effects.
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