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EC number: 206-220-5 | CAS number: 311-28-4
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- Short-term toxicity to fish
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Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
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, gene mutation was predicted for 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) (IUPAC name: N,N,N-tributylbutan-1-aminium iodide). The study assumed the use of Salmonella typhimurium strain TA100 with S9 metabolic activation system. 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) failed to induce mutation in Salmonella typhimurium strain TA100 with S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: 1-Butanaminium, N,N,N-tributyl-, iodide (1:1)
- IUPAC name: N,N,N-tributylbutan-1-aminium iodide
- Molecular weight: 369.367 g/mol
- Molecular formula: C16H36NI
- Substance type: Organic
- Smiles: [N+](CCCC)(CCCC)(CCCC)CCCC.[IH-] - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 100
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- The plates were observed for a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Conclusions:
- 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) failed to induce mutation in Salmonella typhimurium strain TA100 in the presence of S9 metabolic activation system ans hence is not likely to classify as a gene mutant in vitro.
- 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, gene mutation was predicted for 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) (IUPAC name: N,N,N-tributylbutan-1-aminium iodide). The study assumed the use of Salmonella typhimurium strain TA100 with S9 metabolic activation system. 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) failed to induce mutation in Salmonella typhimurium strain TA100 with S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest 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"
and (
not "n")
)
)
and ("o"
and "p" )
)
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
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR AN2 >> Shiff base formation (after S9 metabolic
activation only) OR AN2 >> Shiff base formation (after S9 metabolic
activation only) >> Non-Cyclic Alkyl Phosphoramides and
Thionophosphoramides OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Non-covalent interaction >> DNA intercalation >>
Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Nitroaromatics OR Non-covalent interaction
>> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR Radical >> Radical mechanism via ROS formation
(indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Nitrobiphenyls and
Bridged Nitrobiphenyls OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Pyrrolizidine
Derivatives OR SN1 >> Nucleophilic attack after carbenium ion formation
>> Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium
or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium
or carbenium ion formation >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Conjugated Nitro
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> N-Hydroxylamines OR SN2 >> Acylation >> Specific
Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related
OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> SN2 at an activated carbon
atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives
OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2
attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active
Groups by DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Michael addition OR Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems OR Michael addition >>
P450 Mediated Activation of Heterocyclic Ring Systems >>
Thiophenes-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 >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition 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 >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Primary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo OR SN2 OR SN2 >> Episulfonium
Ion Formation OR SN2 >> Episulfonium Ion Formation >> Mustards OR SN2 >>
Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic
Alkenes >> Halogenated polarised alkenes OR SN2 >> P450 Mediated
Epoxidation OR SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 by DNA
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "k"
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 OR
Strong binder, NH2 group OR Very strong binder, OH group OR Weak binder,
NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCCCN{+}(.I{-})(CCCC)(CCCC)CCCC
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.485
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.2
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from two read across chemicals have been reviewed to determine the mutagenic nature of Tetrabutylammonium iodide (IUPAC name: N,N,N-tributylbutan-1-aminium iodide). The studies are as mentioned below:
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, gene mutation was predicted for 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) (IUPAC name: N,N,N-tributylbutan-1-aminium iodide). The study assumed the use of Salmonella typhimurium strain TA100 with S9 metabolic activation system and strain TA1535 without S9 metabolic activation system. 1-Butanaminium, N,N,N-tributyl-, iodide (1:1) failed to induce mutation in Salmonella typhimurium strain TA100 in the presence of S9 metabolic activation system and strain TA1535 in the absence of S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
In a gene toxicity test for read across (RA CAS no 1643 -19 -2; 80 -90% structurally similar) by Sustainability Support Services (2015), Chinese Hamster Ovary (CHO) cells were exposed to Tetrabutylammonium bromide (IUPAC name: N,N,N-tributylbutan-1-aminium bromide) in the concentration of 0, 0.625, 1.25, 2.5 or 5 micromolar and in the presence and absence of S9-induced metabolic activation for 3 hours (Sustainabilty Support Services, 2015). The results showed that there was no evidence of cytotoxicity after treatment. Independently of tested Tetrabutylammonium bromide concentration, the results showed no evidence of gene toxicity in the presence of S9 metabolic activation system. In the absence of S9 metabolc activation system, some evidence of gene mutation was observed at 1.25 or 2.5 micromolar when CHO cells are exposed to the test chemical. Therefore, it is considered that Tetrabutylammonium bromide in the concentration of 0, 0.625, 1.25, 2.5 or 5 micromolar does not cause genetic mutation(s) when CHO cells are exposed to the test chemical in the presence of metabolic activation and in the concentration of 0.0625 micromole in the absence of metabolic activation.
In another read across chemical study, Zeiger et al ( Environmental Mutagenesis, 1987) also performed another Salmonella/microsome test in the absence of exogenous metabolic activation and in the presence of liver S-9 from Aroclor-induced male Sprague-Dawley rats and Syrian hamsters to evaluate the mutagenic nature of Tributylamine (RA CAS no 102 -82 -9; 50 -60% structurally similar; IUPAC name: N,N-dibutylbutan-1-amine). The test compound was used at a dosage level of 0, 33, 100, 333, 1000, 3333.0, 10000 µg/plate in the preincubation assay of 48 hrs. Concurrent solvent and positive controls were included in the study. Tributylamine failed to induce mutation in the S. typhimurium tester strains TA 1535, TA 1537, TA 98 and TA 100 and hence is negative for mutation in vitro.
Based on the weight of evidence data summarized for the target chemical and its read across, Tetrabutylammonium iodide (IUPAC name: N,N,N-tributylbutan-1-aminium iodide) does not exhibit gene mutation in vitro. Thus, the chemical is not classified as a genetic toxicant as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the weight of evidence data summarized for the target chemical and its read across, Tetrabutylammonium iodide (IUPAC name: N,N,N-tributylbutan-1-aminium iodide) does not exhibit gene mutation in vitro. Thus, the chemical is not classified as a genetic toxicant as per the criteria mentioned in CLP regulation.
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