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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
Acute oral toxicity:
LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
Acute dermal toxicity:
LD50 was estimated to be 5480 mg/kg bw when rabbits were dermally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 420 (Acute Oral Toxicity - Fixed Dose Method)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- fixed dose procedure
- Limit test:
- no
- 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 - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 6827 mg/kg
- No. of animals per sex per dose:
- 5 female rat
- Control animals:
- no
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 6 827 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
- Executive summary:
In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Organic disulfides OR Low reactive OR Low reactive >> N-substituted
aromatic amides by DPRA Cysteine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Group 14 - Metalloids Si,Ge OR
Group 14 - Metals Sn,Pb OR Group 16 - Oxygen O OR Group 17 - Halogens Cl
OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
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 Aliphatic/Alicyclic hydrocarbons
(Alpha 2u-globulin nephropathy) Rank C OR Perhexiline (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "o"
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: "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 >= 9.79
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
- Dose descriptor:
- LD50
- Value:
- 6 827 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 480 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Additional information
Acute oral toxicity:
In different studies, Pentene, 2, 4, 4-trimethyl-, sulfurized has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Pentene, 2, 4, 4-trimethyl-, sulfurized.
In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
In another data by U.S. National Library of Medicine (ChemIDplus A Toxnet Database, 2017), rats were administered with Pentene, 2, 4, 4-trimethyl-, sulfurized orally to gauge the acute oral toxicity. 50 % mortality observed at 3641 mg/kg bw. Therefore, LD50 was considered to be >3641 mg/kg when rat treated with Pentene, 2, 4, 4-trimethyl-, sulfurized orally.
Also it is further supportedby experimental data given by US Environmental Protection Agency (AR201-12549bZ, 2000), Albino Sprague-Dawley male and female rat were treated with Pentene, 2, 4, 4-trimethyl-, sulfurized in the concentration of 5000 mg/kg bw orally by gavage in Mineral oil-based material and observed for 15 days. No mortality was observed in treated rat. In male, diarrhea and salivation and in female Decreased activity, salivation and apparent urinary incontinence were observed. All animals appeared normal on study days 5-15. In addition, No change was observed in mean body weight of treated rat. Therefore, LD50 was considered to be > 5000 mg/kg when Albino Sprague-Dawley male and female rat exposed to Pentene, 2, 4, 4-trimethyl-, sulfurized orally by gavage.
Thus based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute oral toxicity.
Acute dermal toxicity:
In different studies, Pentene, 2, 4, 4-trimethyl-, sulfurized has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Pentene, 2, 4, 4-trimethyl-, sulfurized.
In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 5480 mg/kg bw when rabbits were dermally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.
Also it is further supportedby experimental data given by Australian Safety and Compensation Council (NICNAS, FULL PUBLIC REPORT: STD/1159, 24 April 2006) and US Environmental Protection Agency (AR201-12549bZ, 2000),male and femaleNew Zealand white rabbit wereexposed toPentene, 2, 4, 4-trimethyl-, sulfurized in the concentration of 2000 mg/kg.Results shows that one male rabbit is died and all other survive till the end of study. Bloated appearance and Signs of dehydrationIn was observed in dead male rats. One male and female rat decrease in body weight were observed on day 7. In the male rat, 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. No formed fecal material in the intestinal tract was noted for the one mortality and no gross pathological changes were observed in treated female rats. Therefore, LD50 was considered to be > 2000 mg/kg when male and female New Zealand white rabbit were exposed to Pentene, 2, 4, 4-trimethyl-, sulfurized for 24 hour dermally.
Thus based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute oral and dermal toxicity.
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