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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
Description of key information
Skin Irritation:
A dermal irritation study was performed to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized.
500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.
Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.
Eye Irritation:
The ocular irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result, Pentene, 2,4,4-trimethyl-, sulfurized can be considered to be not irritating to eyes and can be classified under the category ˋnot classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Justification for type of information:
- data is from RTECS
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- To assess the dermal irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula : C24H50S8
- Molecular weight: 595.144 g/mol
- SMILES: CC(C)(C)CC(C)(C)SSSSCC(C)(CC(C)(C)C)SSSSC(C)(C)CC(C)(C)C
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 500 microliter
- Duration of treatment / exposure:
- 24h
- Observation period:
- 24h
- Number of animals:
- no data available
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24 h
- Reversibility:
- not specified
- Remarks on result:
- probability of moderate irritation
- Irritant / corrosive response data:
- Moderately irritating to skin
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.
- Executive summary:
A dermal irritation study was performed to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized.
500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.
Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.
Reference
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula :C24H50S8
- Molecular weight: 595.144 g/mol
- Substance type:Organic
- Physical state:Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 ml
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 1,24,48 and 72 h
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result, Pentene, 2,4,4-trimethyl-, sulfurized can be considered to be not irritating to eyes and can be classified under the category ˋnot classified’ as per CLP regulation.
Reference
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" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and "r" )
)
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 Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR SN2 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
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 Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> Interchange
reaction with sulphur containing compounds OR SN2 >> Interchange
reaction with sulphur containing compounds >> Thiols and disulfide
compounds by Protein binding by OASIS v1.3
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 Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic/Alicyclic hydrocarbons
(Alpha 2u-globulin nephropathy) Rank C OR Perhexiline (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 10.5
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 15
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3H-indolium acetate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with experimental data for target chemical and its structurally related read across substances, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8] and Polysulfides, di-tert-nonyl [CAS: 68425-16-1].
A dermal irritation study was summarized in RTECS - SB2733650,Last updated- 2009 to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized. 500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.
Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.
Another study summarized in Robust Summaries & Test Plans: Alkyl Sulfide Category: Revised Summaries; last updated May 18, 2005, was conducted on New Zealand White rabbits as a part of an acute dermal study. The study was performed according to FHSA Regulations 16 CFR 1500.40 Guidelines. Pentene, 2,4,4 -trimethyl-, sulfurized was applied to unabraded shaved skin of 5 Young, male and female adult New Zealand white rabbits under impervious occlusion for 24 hours at a limit dose of 2000 mg/kg. At the end of the 24-hour exposure period, the wrapping was removed any unabsorbed test material remaining on the skin was removed by gentle sponging using a paper towel moistened with mineral oil. The animals were observed for signs of toxicity or behavioral changes frequently on the day of treatment. Thereafter, all surviving rabbits were examined for outward signs of toxicity one per day, for the entire 14-day observation period. In the male group, mild skin erythema and mild-to-moderate edema were observed after unwrapping at 24 hours. Slight to mild skin irritation noted at 7 day was completely resolved by day 14.
Since the effects were fully recovered by 14 days, Pentene, 2,4,4-trimethyl-, sulfurized can be considered as not irritating to the skin of New Zealand White rabbits.
The irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was assessed (EPA Chemical Characterization, September 2009) in rats. Sprague - Dawley rats (5 males/dose) were administered pentene, 2,4,4trimethyl, sulfurized dermally at 0 or 1000 mg/kgbw/ day under semi-occluded conditions, 6 hours/day, 5 days/week for 4 weeks (20 applications). No mortality was observed and no changes in body weight were noted. Treatment related effects included weak to moderate irritation characterized by erythema, eschar and flaking of the skin at the application site and persisting throughout the duration of treatment.
Based on the observations, it can be considered that repeated exposure of Pentene, 2,4,4-trimethyl-, sulfurized was irritating to the skin of Sprague Dawley rats.
Even though study on New Zealand White rabbits suggests that Pentene, 2,4,4-trimethyl-, sulfurized was not irritating to skin, but the remaining studies indicate a strong possibility of Pentene, 2,4,4-trimethyl-, sulfurized being irritating to skin. Also, repeated exposure Pentene, 2,4,4-trimethyl-, sulfurized was irritating to rats skin. Hence, Pentene, 2,4,4-trimethyl-, sulfurized can be considered irritating to skin.
The above studies are further supported by the experimental study summarized in The MAK Collection for Occupational Health and Safety, 1-8, 2012, for the structurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8]. The study was performed according to OECD 404 Guidelines. Undiluted test substance was applied to the skin of 6 rabbits for a period of four hours under semi-occlusive conditions. The rabbits were observed for signs of irritation at 24,48 and 72 hours and scored. Slight erythema in one rabbit, and moderate in five, slight edema was observed in three rabbits.
The average 24, 48, and 72-hour scores were 1.72 for erythema and 0.39 for edema.
Based on the observations and scores, di(tert-dodecyl) pentasulphidewas considered to be slightly irritating to skin.
These studies are further supported by the experimental study summarized in IUCLID DATASET: 68425-16-1; Atofina, last updated 2004, for structurally related read across substance, Polysulfides, di-tert-nonyl [CAS: 68425-16-1]. The study was performed according to JO RF 21/4/71, 5/6/73.
Undiluted Polysulfides, di-tert-nonyl was applied to the skin of 6 rabbits for 24 hours. The rabbits were observed for signs of irritation and scored. The Primary Dermal Irritation Index was 1.88.
Based on the scores, Polysulfides, di-tert-nonyl was considered to be slightly irritating to skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Pentene, 2,4,4-trimethyl-, sulfurized can be considered irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 2”.
Eye Irritation:
In different studies, Pentene, 2,4,4-trimethyl-, sulfurized has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565 -23-8] and functionally related read across substance, 2,6,10,15,19,23-hexamethyltetracosane, Squalane [CAS: 111-01-3].The predicted data has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for. Pentene, 2,4,4-trimethyl-, sulfurized was irritating to New Zealand White rabbit eyes.
This result is also supported by experimental study summarized in International Journal of Toxicology, Vol 1, Issue 2, pp. 37 - 56, January 1, 1990,functionally related read across substance, 2,6,10,15,19,23-hexamethyltetracosane, Squalane [CAS: 111-01-3]. A modified official French method was used to evaluate the eye irritation potential of undiluted Squalane in six albino rabbits. Eye readings were taken at one hour and at one, two, three, four, and seven days. The Ocular Irritation Index (011) was 4.33 at one hour and 0.0 thereafter. Based on the scores, 2,6,10,15,19,23-hexamethyltetracosane (Squalane) was not irritating to eyes.
The above results are further supported by the experimental study summarized in IUCLID Dataset - Di(Tert-Dodecyl) Pentasulphide; last updated 2000, for thestructurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8]. The study was performed according to OECD 405 Guidelines. Undiluted test chemical was instilled into the eyes of Hybrid albino New Zealand rabbits and observed for signs of irritation at 24,48 and 78 hours. The overall mean irritation scores for Di(tert-dodecyl) pentasulphide after 24,48,78 hours of observation were Conjunctivae : chemosis : 0.80 – Erythema : 0.61; Iris : Congestion : 0.33; Cornea : Opacity degree : 0.00.
Di(tert-dodecyl) pentasulphide can be considered not irritating to eyes.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Pentene, 2,4,4-trimethyl-, sulfurized can be considered not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available studies for Pentene, 2,4,4-trimethyl-, sulfurized indicate that it is irritating to skin and but did not cause any irritation to eyes.
Hence, Pentene, 2,4,4-trimethyl-, sulfurized can be classified under the category “Category 2” for skin and “Not Classified” for eyes.
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