Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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: LD50 > 2000 mg/kg bw
Inhalation: LC50 > 4.06 mg/L
Dermal: LD50 > 2000 mg/kg bw
Key value for chemical safety assessment
Acute toxicity: via oral route
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
Acute toxicity: via dermal route
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 acute toxicity are available for the target substance Decanoic acid, mixed esters with octanoic acid and pentaerythritol (CAS No. 68441-68-9). Therefore, oral and dermal acute toxicity was read-across from the source substance Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9). Read-across source substances Carboxylic acids, C5-9, tetraesters with pentaerythritol (CAS 67762-53-2) and Fatty acids, C5-9, mixed esters with dipentaerythritol and pentaerythritol (CAS 85536-35-2) have been used to derive appropriate data for the acute inhalation toxicity of the target substance.
Acute oral toxicity
An acute oral toxicity study with Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9) was performed according to OECD Guideline 425 (up and down procedure, limit test) and GLP (ExxonMobil, 2006). Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid was administered by gavage to one female Sprague-Dawley rat at the starting dose of 2000 mg/kg bw. Since no mortality and no other toxic effects could be detected during the 14 day study period, 4 further female animals were equally dosed with 2000 mg/kg bw. No clinical signs of toxicity were observed up to the end of the 14-day observation period. No adverse effect on body weight was noted. Finally, necropsy revealed non substance-related findings. The oral LD50 value in female rats was found to exceed 2000 mg/kg bw.
Acute inhalation toxicity
The acute toxicity via the inhalation route of Fatty acids, C5-9 tetraesters with pentaerythritol (CAS 67762-53-2) has been investigated in rats in two studies. The first study was conducted comparable to OECD Guideline 403 and according to GLP. 10 male and female Sprague-Dawley rats were exposed for 4 hours to 0.48 or 4.06 mg/L test substance aerosol by whole body inhalation exposure (Exxon, 1990). No mortality, clinical signs, body weight changes or abnormalities in necropsy were observed during the 15-day study period in any group. The LC50 value was therefore found to be greater than 4.06 mg/L air.
In the second study 10 male and 5 female CD Sprague-Dawley rats were exposed for 4 hours to 5.5 mg/L test substance aerosol by nose/head only inhalation (Exxon, 1999). No mortalities occurred during the study period. Nasal discharge was noted as the only sign of clinical toxicity. The test group females (10/10) lost weight during the first week after the test material exposure, but gained weight during the second week after exposure. In 10/10 males no effect on body weight was noted. Necropsy examination revealed no substance-related findings. The LC50 value was therefore found to be greater than 5.50 mg/L air.
An acute inhalation toxicity study was performed with Fatty acids, C5-9, mixed esters with dipentaerythritol and pentaerythritol (CAS 85536-35-2) comparable to OECD Guideline 403. 5 male and female Alpk:APfSD rats were exposed for 4 hours to 5.0 mg/L test substance aerosol by nose only inhalation (WoE, RA-A, 85536-35-2, 1994). The test substance caused no mortality and no body weight changes during the 15 day study period. Clinical signs during and immediately after exposure included hunched posture, chromodacryorrhea, piloerection, stains around the nose and wet fur. In general, animals showed a rapid recovery from these effects by Day 2, although, hunched posture and piloerection persisted in few animals to Days 4 and 8, respectively. No effect on body weight was noted. Necropsy revealed non substance-findings. The LC50 value was therefore found to be greater than 5.0 mg/L air.
Acute dermal toxicity
An acute dermal toxicity study (limit test) was performed on Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid (CAS 71010-76-9) comparable to OECD Guideline 402 and under GLP conditions (ExxonMobil, 2006a). 5 male and 5 female Sprague-Dawley rats were exposed to 2000 mg test substance/kg bodyweight for 24 hours on the back skin under semiocclusive conditions. The observation period was 14 days. No clinical signs of systemic toxicity were noted in any animal during the study period. Body weight gain was normal for this strain and age and necropsy at study termination revealed no abnormalities. Thus, the acute dermal LD50 value in rats for Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid was found to exceed 2000 mg/kg bw.
CONCLUSION
The available data indicate a very low level of acute toxicity for the source substances and hence, no hazard for acute oral, inhalation and dermal toxicity is predicted 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/source substances to the target substance. As a result, unnecessary animal testing is avoided. Therefore, based on the analogue read-across approach, the available data on acute 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.
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.