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Diss Factsheets
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EC number: 239-996-9 | CAS number: 15872-89-6
- 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
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Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
Test guideline
- Qualifier:
- no guideline followed
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Diheptyl succinate
- EC Number:
- 239-996-9
- EC Name:
- Diheptyl succinate
- Cas Number:
- 15872-89-6
- Molecular formula:
- C18H34O4
- IUPAC Name:
- 1,4-diheptyl butanedioate
- Test material form:
- liquid
Constituent 1
Results and discussion
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- Maximum passive absorption: 100%;
Transcellular route: 100%;
Paracellular route: 0%.
Permeability
Human Jejunum Scale (pH 6.5): 7.55E10-4 cm/s;
Absorption rate: ka = 0.052 min-1.
Caco-2 (pH7.4, rpm 500) to predict cell membrane permeability using Caco-2 model;
Pe: 55E10-6 cm/s;
Transcellular route: 100%;
Paracellular route: 0%.
The above ACD/ADME-calculated data suggested that Diheptyl Succinate would be absorbed rapidly in small intestine by passive absorption. In fact, the LogP of this compound is more than 5.1 and the water solubility is very low. Hence, it could pass the intestinal villi easily. - Details on distribution in tissues:
- Plasma Protein Binding Ratio (PPB%): 97%, RI=0.48.
LogKaHSA: 5.40. The parameter represents the binding constant between compound and human serum albumin (HSA). RI=0.51.
The calculated data indicated that Diheptyl Succinate could bind with plasma proteins in vivo with high binding ratio. As known, the serum protein prefers weakly-acidic compound binding3. This compound is a hydrophobic compound, so it would bind with fat soluble proteins mainly but would not have good interaction with the serum albumin.
- Details on excretion:
- ACD/ADME doesn’t possess the ability of predicting the excretion properties of a compound. Diheptyl Succinate is similar with Dimethyl Succinate (Tanimoto:0.82), which was reported to be hydrolyzed of one ester under the effect of carboxylesterase to produce corresponding monoester compound6 excreted by urine. Therefore, it could be predicted that Diheptyl Succinate might also be hydrolyzed of one ester site to produce the compound 4-(heptyloxy)-4-oxobutanoic acid and Heptanol. Furthermore, it has been reported that Heptanol may be oxidized into heptylic acid in vivo excreted by the urine7. Hence, Diheptyl Succinate could be metabolized to the hydrophilic 4-(heptyloxy)-4-oxobutanoic acid and Heptylic acid in vivo and then excreted through urine.
Metabolite characterisation studies
- Details on metabolites:
- hydrogens connected with C1, C3, C4 and C6 could be oxidized into hydroxide. C2 and C5 could lose the corresponding alkane under the effect of hepatic microsomal enzyme.
Bioaccessibility (or Bioavailability)
- Bioaccessibility (or Bioavailability) testing results:
- Oral Bioavailability: F% < 30%. The predicted value means the oral bioavailability of the compound would be poor. Reliability: 0.769.
The ACD/ADME-predicted result suggested Diheptyl Succinate would display poor oral bioavailability. The poor water solubility would make this compound show the low oral bioavailability.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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