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EC number: 270-472-2 | CAS number: 68441-68-9
- 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
Oral (OECD 408, rat): NOAEL ≥ 1000 mg/kg bw/day
Inhalation (similar to OECD 413, rat): NOAEC = 0.5 mg/L
Dermal (similar to OECD 411, rat): NOAEL ≥ 2000 mg/kg bw/day
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Additional information
JUSTIFICATION OF THE READ-ACROSS ANALOGUE (RA-A) APPROACH
The target substance Tetraesters of 2,2-bis(hydroxymethyl)propane-1,3-diol and decanoic and octanoic acid (CAS No. 68441-68-9) is an ester of pentaerythritol and fatty acids of a chain length of C8 and C10. The analogue approach covers 10 source substances, all of them are polyol esters covering a variety of polyols (pentaerythritol, dipentaerythritol and trimethylolpropane) and fatty acid moieties (linear: C5-18; branched: C5, C8 and C9; unsaturated: C18:1, C18:2 and C18:3).
The available data allows for an accurate hazard and risk assessment of all source substances and the target substance. Therefore, the read-across analogue (RA-A) approach is applied for the assessment of human health hazards of the target substance. Potential human health effects of the target substance are predicted by using adequate and reliable data for source substances within the analogue approach in accordance with Annex XI, Item 1.5, of Regulation (EC) No 1907/2006. In particular, for each specific endpoint the source substance(s) structurally closest to the target substance is/are chosen for read-across, with due regard to the requirements of adequacy and reliability of the available data. Structural similarities and similarities in properties and/or activities of the source and target substance are the basis of read-across.
A detailed justification of the read-across is provided in IUCLID section 13.
Target and source substances covered by the RA-A approach:
ID |
CAS No. |
EC No. |
Chemical name |
Fatty acid chain length |
Type of alcohol |
Degree of esterification |
Molecular Formula |
MW [g/mol] |
Target |
68441-68-9 |
270-472-2 |
Decanoic acid, mixed esters with octanoic acid and pentaerythritol |
C8, C10 |
PE |
Tetra |
C37H68O8; C45H84O8 |
640.93 - 753.14 |
Source 1 |
11138-60-6 |
234-392-1 |
Fatty acids, C8-10 (even numbered), di- and triesters with propylidynetrimethanol |
C8, C10 |
TMP |
Tri |
C30H56O6; C36H68O6 |
512.78 - 596.94 |
Source 2 |
15834-04-5 |
239-937-7 |
2,2-bis[[(1-oxopentyl)oxy]methyl] propane-1,3-diyl divalerate |
C5 |
PE |
Tetra |
C25H44O8 |
472.62 |
Source 3 |
71010-76-9 |
275-118-0 |
Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid |
C5, C5iso, C6, C7, C8, C9, C10 |
PE |
Tetra |
C25H44O8; C33H60O8; C45H84O8 |
472.62 - 753.14 |
Source 4 |
146289-36-3 |
-- |
Pentaerythritol ester of pentanoic acids and isononanoic acid |
C5, C5iso, C9branched |
PE |
Tetra |
C25H44O8; C41H76O8 |
472.62 – 697.04 |
Source 5 |
68424-31-7 |
270-291-9 |
Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids |
C5, C7, C8, C10 |
PE |
Tetra |
C25H44O8; C45H84O8 |
472.62 – 753.14 |
Source 6 |
85536-35-2 |
287-517-7 |
Fatty acids, C5-9, mixed esters with dipentaerythritol and pentaerythritol |
C5-9 |
PE and DiPE |
Tetra and Hexa |
C25H44O8; C41H76O8; C40H70O13; C60H110O13 |
472.62 - 1039.51 |
Source 7 |
68604-44-4 |
271-694-2 |
Fatty acids, C16-18 and C18-unsatd., tetraesters with pentaerythritol |
C16, C17, C18, C18:1, C18:2, C18:3 |
PE |
Tetra |
C69H132O8; C77H148O8; C77H104O8 |
1089.78 - 1193.93 |
Source 8 |
189200-42-8 |
-- |
Fatty acids, C8-10 mixed esters with dipenaterythritol, isooctanoic acid, pentaerythritol and tripentaerythritol |
C8-10, C8iso |
PE and DiPE |
Tetra |
C37H68O8; C45H84O8; C41H76O8; C58H106O13; C70H130O13; C64H118O13 |
640.93 – 1179.77 |
Source 9 |
67762-53-2 |
267-022-2 |
Carboxylic acids, C5-9, tetraesters with pentaerythritol |
C5-9 |
PE |
Tetra |
C25H44O8; C41H76O8 |
472.62 - 697.04 |
Source 10 |
85586-24-9 |
287-827-2 |
Fatty acids, C8-10, tetraesters with pentaerythritol |
C8-10 |
PE |
Tetra |
C37H68O8; C45H84O8 |
640.93 - 753.14 |
DISCUSSION
No data on repeated dose toxicity are available for the target substance Tetraesters of 2,2-bis(hydroxymethyl)propane-1,3-diol and decanoic and octanoic acid (CAS No. 68441-68-9). Therefore, inhalation and dermal repeated dose toxicity information was read-across from the source substance Carboxylic acids, C5-9, tetraesters with pentaerythritol (CAS 67762-53-2). The source substance Pentaerythritol ester of pentanoic acids and isononanoic acid (CAS 146289-36-3) has been used to derive appropriate data for the repeated dose toxicity via the oral route of exposure.
Repeated dose toxicity: oral
A reliable sub-chronic oral repeated dose toxicity study (90-day) with Pentaerythritol ester of pentanoic acids and isononanoic acid (CAS 146289‑36-3) was performed according to OECD TG 408 (Emery, 1998) in rats. The daily oral administration of the test substance was tolerated without any adverse effects up to and including the highest dose tested (1000 mg/kg bw/day). The observed increase in kidney weights in all male animals could be correlated to the formation of hyaline droplets a phenomenon widely accepted to be specific to male rats and as such considered to have no relevance to man. Thus, a 90-day oral NOAEL of 1000 mg/kg bw/day was derived in male and female rats.
Repeated dose toxicity: inhalation
A reliable sub-chronic inhalation repeated dose toxicity study (90-day) with Carboxylic acids, C5-9, tetraesters with pentaerythritol (CAS 67762-53-2) was performed equivalent or similar to OECD TG 413 (Exxon, 1992). Briefly, no substance-related adverse effects were observed for body weight, body weight gain, mortality, clinical biochemistry and haematological parameters. The lungs of the high dose animals revealed a minimal increase in weight which correlated with slightly increased numbers of macrophages in the pulmonary alveoli. Based on the results of the study and the absence of any toxicological relevant findings the sub-chronic NOAEC is considered to be 0.5 mg/L air for male and female rats.
Repeated dose toxicity: dermal
A reliable sub-chronic dermal repeated dose toxicity study (90-day) with Carboxylic acids, C5‑9, tetraesters with pentaerythritol (CAS 67762-53-2) was performed equivalent or similar to OECD TG 411 (Exxon, 1988). In summary, no adverse effects were found after dermal application of the test substance for 90 days on the parameters investigated. Both test groups (800 and 2000 mg/kg bw/day) exhibited minimal erythema and flaking of the skin during the dosing phase. At microscopic examination it was identified as very minor epidermal hyperplasia and chronic inflammation of the superficial dermis. Since no effects of systemic toxicity were identified up to the highest dose tested, the 90-day dermal NOAEL was found to be 2000 mg/kg bw/day in male and female rats.
CONCLUSION
Based on the available data on source substances, no hazard for oral, dermal and inhalation repeated dose toxicity is expected for the target substance.
Justification for classification or non-classification
According to Article 13 of Regulation (EC) No. 1907/2006, information on intrinsic properties of substances may be provided by means other than tests e.g. by transferring information of structurally related substances to a target substance,
provided that conditions set out in Annex XI are met. Annex XI, sec. 1.5, states that “Substances whose physicochemical, toxicological and ecotoxicological properties are likely to be similar or follow a regular pattern as a result of structural similarity may be considered as a group, or ‘category’ of substances. (...) This avoids the need to test every substance for every endpoint".
Therefore, Article 13 and Annex XI of Regulation (EC) No. 1907/2006 define the read-across concepts:
(i) read-across based on grouping of substances (category approach) - RA-C approach
(ii) read-across from supporting substance (structural analogue or surrogate) - RA-A approach.
Here the RA-A approach is applied to fill data gaps by transferring data from structural analogues to the target substance. As a result, unnecessary animal testing is avoided. Therefore, based on the analogue read-across approach, the available data on repeated dose toxicity do not meet the classification criteria according to Regulation (EC) 1272/2008, and are therefore conclusive but not sufficient for classification.
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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