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EC number: 271-114-8 | CAS number: 68515-88-8
- 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
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 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Pentene, 2, 4, 4-trimethyl-, sulfurized. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Pentene, 2, 4, 4-trimethyl-, sulfurized did not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence is predicted to not likely classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that Pentene, 2, 4, 4-trimethyl-, sulfurized 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 prediction database 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 dosne using OECD QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of test material: Pentene, 2, 4, 4-trimethyl-, sulfurized
- EC name: Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula: C24H50S8
- Molecular weight: 594.141 g/mole (As in Chem exper)
- Substance type: Organic
- Physical state: No data available
- Purity: No data - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- No data
- 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 evaluated for a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- 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:
- Pentene, 2, 4, 4-trimethyl-, sulfurized did not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metaboliic activation system and hence is predicted to not likely classify as a gene mutant in vitro.
- 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 five closest read across substances, gene mutation was predicted for Pentene, 2, 4, 4-trimethyl-, sulfurized. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Pentene, 2, 4, 4-trimethyl-, sulfurized did not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence is predicted to not likely classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that Pentene, 2, 4, 4-trimethyl-, sulfurized 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 (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Sulfide, poly OR tert-Butyl by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Disulfide [-SS-]
OR Suflur, di- or poly suflur attach [S] OR Tertiary Carbon by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Sulfenic 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.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 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 AN2 >> Shiff base formation for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Nitroaromatics OR Radical
OR Radical >> Generation of ROS by glutathione depletion (indirect) OR
Radical >> Generation of ROS by glutathione depletion (indirect) >>
Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via
ROS formation (indirect) 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) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> p-Substituted Mononitrobenzenes OR SN1 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 >>
p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives 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, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> DNA alkylation >>
Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium
and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Haloalkanes Containing Heteroatom 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.1.3
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 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 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 nitro OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> Direct Acting
Epoxides and related OR SN2 >> Direct Acting Epoxides and related >>
Sulfuranes 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: "j"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
N-substituted aromatic amides OR Low reactive >> Organic disulfides by
DPRA Lysine peptide depletion
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR SN1 OR SN1 >>
Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR SN1
>> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >>
Mercury compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Sulfur S by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 14 - Metalloids Si,Ge OR Group 14 - Metals
Sn,Pb OR Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 -
Oxygen O OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17
- Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Perhexiline (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 7.7
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 15.6
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 for the target chemical and data from read across have been reviewed to determine the mutagenic nature of
Pentene, 2, 4, 4-trimethyl-, sulfurized. The summary of the studies reviewed is mentioned below:
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, gene mutation was predicted for Pentene, 2, 4, 4-trimethyl-, sulfurized. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. Pentene, 2, 4, 4-trimethyl-, sulfurized did not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence is predicted to not likely classify as a gene mutant in vitro.
In another study mentioned (U. S. Environmental protection Agency, 2000) an in-vitro gene toxicity test, Salmonella typhimurium TA98, TA100, TA1535, TA1537, TA1538 bacterial cells were exposed to Pentene, 2, 4, 4-trimethyl-, sulfurized in the concentration of 0, 0.01, 0.03, 0.1, 0.3 and 1 µL/plate with and without metabolic activation. Plate incorporation assay was performed with three replicate assay plates. The mean number of his- revertants/plate was calculated for each concentration and strain.The results showed that there was no significant evidence of mutation in any of the Salmonella strains in the quantitative mutagenesis assay in the presence or absence of metabolic activation. Pentene, 2, 4, 4-trimethyl-, sulfurized is non mutagenic at a concentration of 0, 0.01, 0.03, 0.1, 0.3 and 1 µL/plate in Salmonella typhimurium strains TA98, TA100, TA1535, TA1537, TA1538.
Gene mutation toxicity study was performed by Zeiger et al ( Environmental and Molecular Mutagenesis, 1992) to determine the mutagenic nature of structurally and functionally read across chemical n-Eicosane (RA CAS no 112 -95 -8; IUPAC name: Icosane). The study was performed usingSalmonella typhimurium strainsTA97, TA98, TA100, TA1535, TA1537 in the presence and absence of S9 metabolic activation system. The chemical was dissolved in acetone and used at dose levels of 0, 100, 333, 1000, 3333 or 1000 µg/plate by the preincubation method. The plates were preincubated for 20 mins and the exposure duration was 48 hrs. Concurrent solvent and positive control chemicals were included in the study. n- Eicosane did notinduce gene mutation in Salmonella typhimurium strainsTA97, TA98, TA100, TA1535, TA1537 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Prival et al (Mutation research, 1991) performed gene mutation toxicity study to determine the mutagenic nature of another structurally and functionally similar read across chemical Candelilla wax (RA CAS no 8006 -44 -8). Plate incorporation assay was performed and the test chemical was used at dose level of 0.033, 0.10, 0.33, 1.0, 3.3 or 10 mg per plate.All platings were performed in duplicate and all tests were.The plates were observed for a dose dependent increase in the number of revertants/plate. Concurrent positive control chemicals were also included in the study. Test results were considered valid only if the positive control compounds induced increases in mutant counts to at least twice background. Another experiment to check for the possibility for the presence of histidine in the test substance was also performed but it was found that Candellila wax does not contain histidine in it. Candelilla wax failed to induce mutation in S. typhimurium strains TA98, TA100, TA1535, TA1537 and TA1538 and E. coli strain WP2 both in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Based on the information available for the target chemical and its read across, Pentene, 2, 4, 4-trimethyl-, sulfurized does not exhibit gene mutation in vitro. Hence the chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the information available for the target chemical and its read across, Pentene, 2, 4, 4-trimethyl-, sulfurized does not exhibit gene mutation in vitro. Hence the chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
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