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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- 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 - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Test temperature:
- 20 Degree C
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 0.33 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.
- 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 ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average 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 "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 Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
Epoxides OR Low reactive >> N-substituted aromatic amides OR Low
reactive >> Organic disulfides by DPRA Lysine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
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 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) >> Geminal Polyhaloalkane
Derivatives 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 >> DNA
alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates 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: "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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 11.4
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 14.8
Description of key information
Short term toxicity on aquatic invertebrates
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 0.33 mg/L
Additional information
Short term toxicity to aquatic invertebrates summary was reviewed for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) with two predicted data and one read across, The results are summarised as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.
Another prediction from EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) was estimated to be 0.30 mg/l. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.
Study was performed in read across 2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate (10584-98-2) from IUCLID dataset, 2000 in Daphnia magna for 48 hrs according to the Directive 84/449/EEC, C.2 "Acute toxicity for Daphnia. After the experiment, the EC 50, EC 100 and NOEC value was determined to be 0.035, 0.1 and 0.01 mg/l. Based on the value the chemical was considered to be toxic to aquatic invertebrates and can be classified as aquatic acute 1 category as per CLP regulations.
On the basis of predicted results from target and study from read across, all the above weight of evidence has supported the classification hence it can be considered that Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) was likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be classified in aquatic acute 1 as per the criteria of CLP regulation.
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