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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
The skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- 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
- Substance type: Organic - Species:
- guinea pig
- Strain:
- other: Pirbright White (Tif: DHP)
- Sex:
- male/female
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: Ciba-Giegy LTD. Tierfarm, 4344 Sisseln, Switzerland
- Age at study initiation: 10 weeks old
- Weight at study initiation: 266 - 450 g
- Housing: Invividually in Macrolon type 3 cages
- Diet (e.g. ad libitum): ad libitum
- Water (e.g. ad libitum): ad libitum
- Acclimation period: 9 days
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 ± 3 ºC
- Humidity (%): 30 - 70 %
- Air changes (per hr): NDA
- Photoperiod (hrs dark / hrs light): 12 hours light / 12 hours dark - Route:
- epicutaneous, occlusive
- Vehicle:
- petrolatum
- Concentration / amount:
- 0.2 g paste at 3 % test substance conc.
- Day(s)/duration:
- 48 hours
- Route:
- epicutaneous, occlusive
- Vehicle:
- petrolatum
- Concentration / amount:
- 0.2 g paste at 3 % test substance conc.
- Day(s)/duration:
- 48 hour
- No. of animals per dose:
- 20 (10 male, 10 female)
- Details on study design:
- No data available.
- Challenge controls:
- No data available.
- Positive control substance(s):
- no
- Statistics:
- No statistical analysis performed.
- Reading:
- other:
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 0.2 g paste at 3 % test substance conc.
- No. with + reactions:
- 11
- Total no. in group:
- 20
- Clinical observations:
- Erythema and Edema formation
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: sensitising
- Conclusions:
- Skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.
- Executive summary:
Skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 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 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 Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
OR Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All log Kow > 9 AND Group All Melting
Point > 200 C by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR Group C Aqueous Solubility < 0.0001 g/L OR Group C
Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C
Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion Exclusion rules
by BfR
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 8.47
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 15.4
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
- Additional information:
Skin sensitization
In different study,Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction is based on in vivo experiments in guinea for target chemical Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) and its structurally similar read across substancesBis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across .
The skin sensitization potential of Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) was predicted to be sensitizing to the skin of male and femalePirbright White (Tif: DHP)guinea pig.
Supported by experimental data conducted by The MAK Collection for Occupational Health and Safety (The MAK Collection for Occupational Health and Safety, 2012) on structurally similar read across substanceBis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8)in Guinea 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 test was observed for Bis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8) in Guinea pig by Guinea pig maximization test .In the guinea pig maximization test was conducted according to the OECD Test Guideline 406..In induction exposure, the intradermal induction and topical induction was carried out with 1% di-tert-dodecylpentasulfide in water. Challenge exposure was given topically buy appliying the substance in undiluted form. The test material has a low degree of sensitization in four out of 20 animals.The authors Indicate that these reactions cover slight allergic reactions. Therefore Bis(1,1,2,3,3,4,4-heptamethylpentyl)pentasulfane (31565-23-8) was considered to be sensitizing in Guinea pig.
Thus based on the above predictions on Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) as well as its read across substances and applying weight of evidence ,it can be concluded that Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8)is a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) can be considered as ‘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, Pentene, 2,4,4-trimethyl-, sulfurized ( 68515-88-8) can be considered as ‘classified’ for skin sensitization effects.
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