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Diss Factsheets
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EC number: 260-257-1 | CAS number: 56554-53-1
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_toxicological-information.png)
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics in vitro / ex vivo
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 Aug - 30 Nov 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Objective of study:
- other: hydrolysis in intestinal fluid simulant
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: EFSA Note for Guidance for Food Contact Materials Annex 1 to Chapter III MEASUREMENT OF HYDROLYSIS OF PLASTICS MONOMERS AND ADDITIVES IN DIGESTIVE FLUID SIMULANTS
- Deviations:
- yes
- Remarks:
- no hydrolysis test in saliva and gastric juice simulants, limited details in reporting
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Propane-1,2,3-triyl 3,5,5-trimethylhexanoate
- EC Number:
- 260-257-1
- EC Name:
- Propane-1,2,3-triyl 3,5,5-trimethylhexanoate
- Cas Number:
- 56554-53-1
- Molecular formula:
- C30H56O6
- IUPAC Name:
- 1,3-bis[(3,5,5-trimethylhexanoyl)oxy]propan-2-yl 3,5,5-trimethylhexanoate
Constituent 1
- Radiolabelling:
- no
Test animals
- Species:
- other: not specified; presumably pig in accordance with the test method used
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- TEST DIGESTIVE SIMULANTS
INTESTINAL FLUID SIMULANT
- Description: intestinal fluid simulant according to “Note of Guidance for Food Contact Materials”, no further details given.
Administration / exposure
- Route of administration:
- other: mixing
- Vehicle:
- other: acetonitrile
- Details on exposure:
- HYDROLYSIS WITH INTESTINAL-FLUID SIMULANT:
A triplicate was performed. For the hydrolysis investigation the esters were dissolved in acetonitrile. These solutions were added to the intestinal-fluid simulant tempered to 37 °C. The concentration of acetonitrile in the reaction mixture was about 0.1%. Samples were taken after 0, 1, 2 and 4 hours. - Duration and frequency of treatment / exposure:
- 0, 1, 2 and 4 h
Doses / concentrations
- Dose / conc.:
- 24.34 ppm
- No. of animals per sex per dose / concentration:
- triplicate determinations
- Control animals:
- no
- Details on dosing and sampling:
- DETERMINATION OF HYDROLYSIS PRODUCTS
- Principle: Following incubation, a naphthalene solution in acetone was added as an internal standard to the samples and the enzyme was precipitated by the addition of ice-cold acetone. After filtration the acetone was evaporated. The aqueous solutions were acidified with 0.1 M hydrochloric acid (pH 1.2) and were extracted three times with dichloromethane. After addition of an alkane standard (tridecane) and derivatization with N-Methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA) at 60°C for one hour the concentrated dichloromethane solutions were analysed by gas chromatography coupled with a mass spectrometer (GC/MS). Quantification of the esters and the hydrolysis products was performed specifically by external calibration curves.
- Recovery assays: A duplicate of three different concentrations of the acid (hydrolysis product) were performed. For the recovery investigations the acid was dissolved in acetonitrile. These solutions were added to the intestinal-fluid simulant tempered to 37°C. After 4 hours a naphthalene solution in acetone was added as an internal standard to the samples and the enzyme was precipitated by the addition of ice-cold acetone. Work-up and quantification was performed as described above.
Recovery of the ester was determined using a hydrolysis sample analogue to the "0 hour" assay. - Statistics:
- Mean values of triplicate determinations were calculated.
Results and discussion
Main ADME results
- Type:
- other: ester hydrolysis in intestinal fluid simulant
- Results:
- 19, 23.3 and 29.2% after 1, 2 and 4 h, respectively.
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- Not applicable
- Details on distribution in tissues:
- Not applicable
- Details on excretion:
- Not applicable
Metabolite characterisation studies
- Metabolites identified:
- yes
- Details on metabolites:
- The following esters of glycerol were quantitatively determined (in ppm) after 0, 1, 2 and 4 h hydrolysis in intestinal fluid simulant, respectively:
Diester with 3,5,5-trimethylhexanoic acid (sum of two stereoisomers): 0.96, 1.07, 1.10 and 1.13 ppm
Triester with 3,5,5-trimethylhexanoic acid (parent substance): 24.34, 19.72, 18.67 and 17.22 ppm
(No monoester was detected)
The following free fatty acid was quantitatively determined (in ppm) after 0, 1, 2 and 4 h hydrolysis in intestinal fluid simulant, respectively:
3,5,5-trimethylhexanoic acid: 0.35, 1.90, 3.07 and 4.56 ppm
Any other information on results incl. tables
Table 1. Hydrolysis of Propane-1,2,3-triyl-3,5,5-trimethylhexanoate with intestinal-fluid simulant
Contact time (h) |
Results (1) |
|||
Triester (ppm) |
Triester (%) |
Diester (ppm) (2) |
Acid (ppm) |
|
0 |
24.34 |
100.0 |
0.96 |
0.35 |
1 |
19.72 |
81.0 |
1.07 |
1.90 |
2 |
18.67 |
76.7 |
1.10 |
3.07 |
4 |
17.22 |
70.8 |
1.13 |
4.56 |
(1) No Monoester was detected.
(2) Sum of two stereo isomers
Table 2. Mass balance of the ester hydrolysis
Contact time (h) |
Results (1) |
|||
Triester (µmol) |
Diester (µmol) |
Acid (µmol) (calc.) (1) |
Acid (µmol) (exp.) |
|
0 |
0.233 |
0.013 |
0.000 |
0.011 |
1 |
0.192 |
0.014 |
0.094 |
0.060 |
2 |
0.182 |
0.015 |
0.124 |
0.097 |
4 |
0.168 |
0.015 |
0.165 |
0.144 |
(1) Amount of diester is considered; one ester reacts to three acids.
Table 3. Recoveries of ester and acid
Results |
||
ppm (calc.) |
ppm (exp.) |
Recovery (%) |
Ester |
||
23.91 |
28.32 |
118.5 |
Acid |
||
9.86 |
10.89 |
110.4 |
21.92 |
25.57 |
116.7 |
38.36 |
43.67 |
113.8 |
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results: bioaccumulation potential cannot be judged based on study results
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.
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