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EC number: 700-956-5 | CAS number: -
- 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
Link to relevant study record(s)
- Endpoint:
- basic toxicokinetics
- Type of information:
- other: assessment
- Adequacy of study:
- key study
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Well documented assessment of toxicokinetic behaviour of the substance.
- Reason / purpose for cross-reference:
- reference to other study
- Objective of study:
- other: general toxicokinetic assessment
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Theoretical assessment of available toxicokinetic data
- GLP compliance:
- no
- Details on absorption:
- Based upon its structure, molecular weight and Log Kow value, absorption of orally administered test substance across the gastrointestinal mucosa would be expected. Acute and repeated dose toxicity studies in rats have shown evidence for the absorption of the test substance following oral administration; the results of these studies suggest some absorption across the gastrointestinal tract. The results from dermal studies in the rat provide no or limited evidence of absorption via this route.
- Details on distribution in tissues:
- Based on the physicochemical properties of the three main constituents, a wide distribution is expected. The high log Kow suggests partitioning to fat is probable. The lipophilicity of each constituent also suggests that they are likely to distribute into cells; the intracellular concentration is expected to be higher than the extracellular concentration particularly in fatty tissues.
- Details on excretion:
- The aqueous solubility of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would allow its direct excretion in urine; although for 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone this would be unlikely, given their poor water solubility. The size of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would preclude its excretion via bile in the rat; the molecular weights of 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone may allow direct excretion via the bile in the rat.
- Details on metabolites:
- The absorbed test substance would be subject to biotransformation. (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one could undergo aromatic or aliphatic hydroxylation and subsequent glucoronidation thereby promoting biliary elimination of this conjugate with excretion in faeces. Alternatively, the alcohol moiety may be oxidised to carboxylic acid which would increase the polarity of the molecule and promote urinary excretion. Hydroxylation of the methyl groups or reduction of the carbonyl group and subsequent glucoronidation would promote also excretion. Epoxidation is possible with hydration and conjugation to glucuronide or sulphate prior to excretion. Alternatively following epoxidation, conjugation with glutathione and elimination is possible.
4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone are likely to share the same metabolic pathways discussed above but in addition could undergo S-dealkylation or S-oxidation prior to conjugation to glutathione or glucoronidation and subsequent excretion. - Conclusions:
- Interpretation of results: other: no bioaccumulation potential based on physico chemical properties and toxicity studies
There are no toxicokinetic studies available. The toxicokinetic assessment is based on theoretical estimation taking into account the physicochemical properties of the substance and the data from in vivo and in vitro studies available. Interpretation of the data suggests that there is no bioaccumulation potential. - Executive summary:
Absorption: Based upon its structure, molecular weight and Log Kow value, absorption of orally administered test substance across the gastrointestinal mucosa would be expected. Acute and repeated dose toxicity studies in rats have shown evidence for the absorption of the test substance following oral administration; the results of these studies suggest some absorption across the gastrointestinal tract. The results from dermal studies in the rat provide limited or no evidence of absorption via this route.
Distribution: Based on the physicochemical properties of the three main constituents, a wide distribution is expected. The high log Kow suggests partitioning to fat is probable. The lipophilicity of each constituent also suggests that they are likely to distribute into cells; the intracellular concentration is expected to be higher than the extracellular concentration particularly in fatty tissues.
Metabolism: The absorbed test substance would be subject to biotransformation. (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one could undergo aromatic or aliphatic hydroxylation and subsequent glucoronidation thereby promoting biliary elimination of this conjugate with excretion in faeces. Alternatively, the alcohol moiety may be oxidised to carboxylic acid which would increase the polarity of the molecule and promote urinary excretion. Hydroxylation of the methyl groups or reduction of the carbonyl group and subsequent glucoronidation would promote also excretion. Epoxidation is possible with hydration and conjugation to glucuronide or sulphate prior to excretion. Alternatively following epoxidation, conjugation with glutathione and elimination is possible. 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone are likely to share the same metabolic pathways discussed above but in addition could undergo S-dealkylation or S-oxidation prior to conjugation to glutathione or glucoronidation and subsequent excretion.
Excretion: The aqueous solubility of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would allow its direct excretion in urine; although for 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone this would be unlikely, given their poor water solubility. The size of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would preclude its excretion via bile in the rat; the molecular weights of 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone may allow direct excretion via the bile in the rat.
Reference
Substance is an a liquid with constituents molecular weight range: of 192.297 to 394.697. The range of solubilities are from insoluble (< 0.01 mg/L) to moderately soluble in water (106 mg/L at 25°C) and possesses a Log Kow values 9.67 to 9.77 and 3.85 at pH 7 and 25°C respectively.
Description of key information
Short description of key information on bioaccumulation potential result: Assessment of toxicokinetics based on structure and available toxicity studies, 2015
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
Additional information
Absorption: Based upon its structure, molecular weight and Log Kow value, absorption of orally administered test substance across the gastrointestinal mucosa would be expected. Acute and repeated dose toxicity studies in rats have shown evidence for the absorption of the test substance following oral administration; the results of these studies suggest some absorption across the gastrointestinal tract. The results from dermal studies in the rat provide limited or no evidence of absorption via this route.
Distribution: Based on the physicochemical properties of the three main constituents, a wide distribution is expected. The high log Kow suggests partitioning to fat is probable. The lipophilicity of each constituent also suggests that they are likely to distribute into cells; the intracellular concentration is expected to be higher than the extracellular concentration particularly in fatty tissues.
Metabolism: The absorbed test substance would be subject to biotransformation. (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one could undergo aromatic or aliphatic hydroxylation and subsequent glucoronidation thereby promoting biliary elimination of this conjugate with excretion in faeces. Alternatively, the alcohol moiety may be oxidised to carboxylic acid which would increase the polarity of the molecule and promote urinary excretion. Hydroxylation of the methyl groups or reduction of the carbonyl group and subsequent glucoronidation would promote also excretion. Epoxidation is possible with hydration and conjugation to glucuronide or sulphate prior to excretion. Alternatively following epoxidation, conjugation with glutathione and elimination is possible. 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone are likely to share the same metabolic pathways discussed above but in addition could undergo S-dealkylation or S-oxidation prior to conjugation to glutathione or glucoronidation and subsequent excretion.
Excretion: The aqueous solubility of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would allow its direct excretion in urine; although for 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone this would be unlikely, given their poor water solubility. The size of (E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one would preclude its excretion via bile in the rat; the molecular weights of 4-(dodecylthio)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone and 4-(dodecylthio)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone may allow direct excretion via the bile in the rat.
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