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EC number: 271-694-2 | CAS number: 68604-44-4 This substance is identified by SDA Substance Name: C16-C18 and C18 unsaturated tetralkyl carboxylic acid pentaerythritol tetraester and SDA Reporting Number: 11-016-00.
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Description of key information
Additional information
Justification for grouping of substances and read-across
The polyol esters category comprises of 49 aliphatic esters of polyfunctional alcohols containing two to six reactive hydroxyl groups and one to six fatty acid chains. The category contains mono constituent, multi-constituent and UVCB substances with fatty acid carbon chain lengths ranging from C5 - C28, which are mainly saturated but also mono unsaturated C16 and C18, polyunsaturated C18, branched C5 and C9,branched C14 – C22 building mono-, di-, tri-, and tetra esterswith an alcohol (i.e.polyol). Fatty acid esters are generally produced by chemical reaction of an alcohol (e.g. pentaerythritol, trimethylolpropane or neopentylglycol) with an organic acid (e.g. oleic acid) in the presence of an acid catalyst (Radzi et al., 2005). The esterification reaction is started by a transfer of a proton from the acid catalyst to the acid to form an alkyl oxonium ion. The acid is protonated on its carbonyl oxygen followed by a nucleophilic addition of a molecule of the alcohol to a carbonyl carbon of acid. An intermediate product is formed. This intermediate product loses a water molecule and a proton to give an ester (Liu et al, 2006; Lilja et al., 2005; Gubicza et al., 2000; Zhao, 2000). The final products of esterification of an alcohol and fatty acids are esters ranging from monoesters to hexa-esters. An indication of the general composition is given within the table below (members of the polyol esters category).
In accordance with Article 13 (1) of Regulation (EC) No 1907/2006, "information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI are met. In particular for human toxicity, information shall be generated whenever possible by means other than vertebrate animal tests", which includes the use of information from structurally related substances (grouping or read-across).
Keeping in line with the existing OECD category for polyol esters, the polyol ester substances regarded here are considered in one single category based primarily on structural and chemical similarities that result in “close commonalities” in physicochemical and toxicological properties (U.S. EPA, 2010) and having regard to the general rules for grouping of substances and read-across approach laid down in Annex XI, Item 1.5, of Regulation (EC) No 1907/2006.
In order to facilitate the practicability of dealing with such an extensive category, its members were further arranged into three groups on the basis of the polyol moiety of the category members (pentaerythritol (PE), trimethylolpropane (TMP) or neopentylglycol (NPG)). This grouping may also be considered to follow the assumption that the degree of esterification may be associated with a varying rate of enzymatic hydrolysis of the ester bond. However, as the U.S. EPA states within their screening level hazard characterization, “although multiple linked polyols are in general subject to slower rates of enzymatic hydrolysis due to steric hindrance, it is nevertheless expected that they would be fully metabolized over a period of time and thus polyols can be treated and considered as one analogous category, whereby their physicochemical, toxicological and ecotoxicological properties are likely to be similar or follow a regular pattern as a result of structural similarity, thus data can be used as read-across from one member to another to address any data gaps” (U.S. EPA, 2010).
The arrangement of polyol esters into three groups enables a clear overview of the similarity of structures and alcohol moiety and this was often used as an aid in finding the structural suitable or similar substance particularly with regard to the environmental effects, in terms of read-across. Nonetheless, all the experimental data confirm that the polyol esters have the same environmental fate and ecotoxicological properties (i.e. low water solubility, low mobility in soil, ready biodegradability, low persistence and low bioaccumulation potential), and no toxicological effects up to the limit of water solubility in aquatic toxicity tests. Similarly all the category members show similar toxicological properties, and thus follow a similar toxicological profile. None of the category members caused acute oral, dermal or inhalation toxicity, or skin or eye irritation, or skin sensitisation. The polyol esters category members are of low toxicity after repeated exposure. They did not show a potential for toxicity to reproduction, fertility and development and no mutagenic or clastogenic potential was observed.
Members of the polyol esters category
[Please note that the substances given in this table were sorted according to alcohol groups (NPG, TMP, and PE), followed by the degree of esterification, then sorted by increasing chain length and finally by their molecular weight]
ID No. |
CAS |
EC name |
Fatty acid chain length |
Type of Alcohol |
Degree of esterifi-cation |
Molecular Formula |
Molecular weight |
1 |
68855-18-5 (a) |
Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol |
C7 |
NPG |
Di |
C19H36O4 |
328.49 |
2 |
31335-74-7 |
2,2-dimethyl-1,3-propanediyl dioctanoate |
C8 |
NPG |
Di |
C21H40O4 |
356.54 |
3 |
85711-80-4 |
1,3-Propoanediol, 2,2-dimethyl-, C5-9 carboxylates |
C5-9 |
NPG |
Di |
C15H28O4 |
272.38 – 384.59 |
4 |
70693-32-2 |
Decanoic acid, mixed esters with neopentyl glycol and octanoic acid |
C8-10 |
NPG |
Di |
C21H40O45 |
356.54 - 412.65 |
5 |
85186-86-3 |
Fatty acids, C8-18 and C18-unsatd., esters with neopentyl glycol |
C8-18 C18:1 |
NPG |
Di |
C21H40O4 |
356.54 - 633.04 |
6 |
85186-95-4 |
Fatty acids, C12-16, esters with neopentyl glycol |
C12-16 |
NPG |
Di |
C29H56O4 |
468.75 - 580.97 |
7 |
91031-85-5 |
Fatty acids, coco, 2,2-dimethyl-1,3-propanediyl esters |
C12-14 |
NPG |
Di |
C29H56O4 |
468.75 - 524.86 |
8 |
91031-27-5 |
Fatty acids, C6-18, 2,2-dimethyl-1,3-propanediyl esters |
C16, C18:1 |
NPG |
Di |
C37H72O4 |
580.98 - 637.07 |
9 |
42222-50-4 |
2,2-dimethyl-1,3-propanediyl dioleate |
C16-18, C18uns |
NPG |
Di |
C37H72O4 |
580.98 - 633.06 |
10 |
67989-24-6 |
9-Octadecenoic acid (Z)-, ester with 2,2-dimethyl-1,3-propanediol |
C18:1 |
NPG |
Di |
C41H76O4 |
633.04 |
11 |
85005-25-0 |
Neopentyl Glycol Diisostearate (Fatty acids, C14-18 and C18-unsatd., branched and linear, esters with neopentyl glycol) |
C18iso |
NPG |
Di |
C33H64O4 |
524.86 - 637.07 |
12 |
78-16-0 |
2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoate |
C7 |
TMP |
Tri |
C27H50O6 |
470.68 |
13 |
91050-88-3 |
Fatty acids, C6-18, triesters with trimethylolpropane |
C6-18 |
TMP |
Tri |
C24H44O6; C30H56O6; C36H68O6; C42H80O6; C48H82O6; C54H104O6 |
428.60 – 849.40 |
14 |
97281-24-8 |
Fatty acids, C8-10, mixed esters with neopentyl glycol and trimethylolpropane |
C8-10 |
NPG and TMP |
Di/Tri |
C21H40O4 |
356.54 - 596.94 |
15 |
189120-64-7 (c) |
Fatty acids, C7-8, triesters with trimethylolpropane |
C7-8 |
TMP |
Tri |
C27H50O6 |
470.68 – 512.78 |
16 |
11138-60-6 (d) |
DecanoicFatty acids, 8-10 (even numbered), di- and triesters with propylidynetrimethanol |
C8-10 |
TMP |
Tri |
C30H56O6 |
512.78 - 596.94 |
17 |
91050-89-4 |
Fatty acids, C8-10, triesters with trimethylolpropane |
C8-C10 |
TMP |
Tri |
C30H56O6 |
512.78 - 596.94 |
18 |
85566-29-6 |
Fatty acids, coco, triester with trimethylolpropane |
C12 C14 C16 |
TMP |
Tri |
C42 H80 O6 |
681.08 - 849.4 |
19 |
(Formerly 85186-89-6) |
Fatty acids, C8-10(even), C14-18(even) and C16-18(even)-unsatd., triesters with trimethylolpropane |
C8 C10 C14 C16 C16 C18 C18:2 |
TMP |
Tri |
C30H56O6 C60H110O6 |
512.76 - 933.56 |
20 |
403507-18-6 |
Fatty acids, C16-18 and C18-unsatd., branched and linear ester with trimethylolpropane |
C16-18, C18uns |
TMP |
Di / Tri |
C38H43O5 |
579.76 - 933.56 |
21 |
68002-79-9 |
Fatty acids, C14-18 and C16-18 unsatd., triesters with trimethylolpropane |
C14-18, C18:1 |
TMP |
Tri |
C48H92O6 |
765.72 - 933.56 |
22 |
(Formerly 85005-23-8) EC 931-531-4 |
Fatty acids, C16-18 (even numbered) and C18-unsatd., branched and linear, di and triesters with trimethylolpropane |
C16 C18 C18uns |
TMP |
Di/Tri |
C48H92O6 |
347 – 933.6 |
23 |
91050-90-7 |
Fatty acids, C16-18, triesters with trimethylolpropane |
C16-18 |
TMP |
Tri |
C54H104O6 |
849.40 - 933.56 |
24 |
68002-78-8 |
Fatty acids, C16-18 and C18 unsatd., triesters with trimethylolpropane |
C16-18, C18uns |
TMP |
Tri |
C54H104O6 |
849.40 - 933.56 |
25 |
(Formerly 57675-44-2) EC 931-461-4 |
Fatty acids, C16-18, even numbered and C18-unsatd. triesters with Propylidynetrimethanol |
C16 C18 C18:1 |
TMP TMPTO |
Tri |
C54H104O6 |
361 - 932 |
26 |
85186-92-1 |
Fatty acids, C14-18 and C16-18-unsatd., mixed esters with neopentyl glycol and trimethylolpropane |
C16 C16:1 C18 C18:1 |
TMP + NPG |
Di/Tri |
C37H68O4 |
577 - 927.5 |
27 |
68541-50-4 |
2-ethyl-2-(((1-oxoisooctadecyl) oxy)methyl)-1,3-propanediyl bis (isoocta decanoate) |
C18iso |
TMP |
Tri |
C60H116O6 |
933.56 |
28 |
15834-04-5 |
2,2-bis[[(1-oxopentyl)oxy]methyl] propane-1,3-diyl divalerate |
C5 |
PE |
Tetra |
C25H44O8 |
472.62 |
29 |
85116-93-4 |
Fatty acids, C16-18 (even numbered), esters with pentaerythritol |
C16-18 |
PE |
Mono-Tetra |
C21H42O5 |
374.56 - 1201.99 |
30 |
85711-45-1 |
Fatty acids, C16-18 and C18-unsatd., esters with pentaerythritol |
C16-18, C18:1 |
PE |
Mono-Tetra |
C21H42O5 |
374.56 – 1193.93 |
31 |
25151-96-6 |
2,2-bis(hydroxymethyl)-1,3-propanediyl dioleate |
C18:1 |
PE |
Mono-Tri |
C41H76O6 |
665.04 – 929.48 |
32 |
67762-53-2 |
Fatty acids, C5-9 tetraesters with pentaerythritol |
C5-9 |
PE |
Tetra |
C25H44O8 |
472.62 – 697.04 |
33 |
(Formerly 68441-94-1) |
Reaction mass of Heptanoic acid 3-pentanoyloxy-2,2-bis-pentanoyloxymethyl-propyl ester, Heptanoic acid 2-heptanoyloxymethyl-3-pentanoyloxy-2-pentanoyloxymethyl-propyl ester and Heptanoic acid 3-heptanoyloxy-2-heptanoyloxymethyl-2-pentanoyloxymethyl-propyl ester |
C5, C7 |
PE |
Tetra |
C27H48O8 |
472.62 - 584.84 |
34 |
(Formerly 68424-30-6) |
Tetraesters from esterification of pentaerythritol with pentanoic, heptanoic and isononanoic acids |
C5-9 |
PE |
Tetra |
C25H44O8 |
472.62 – 697.04 |
35 |
146289-36-3 |
Pentaerythritol ester of pentanoic acids and isononanoic acid |
C5, C5iso, C9iso |
PE |
Tetra |
C25H44O8 |
472.62 – 697.04 |
36 |
68424-31-7 (e) |
Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids |
C5-10 |
PE |
Tetra |
C25H44O8 |
472.62 – 753.14 |
37 |
68424-31-7 (f) |
Tetra-esterification products of C5, C7, C8, C10 fatty acids with pentraerythritol |
C5 C7 C8 C10 |
PE |
Tetra |
C25H44O8 |
472.62 - 753.3 |
38 |
68424-31-7 (g) |
Fatty acids, C7, C8, C10 and 2-ethylhexanoic acid, tetraesters with pentaerythritol |
C5 C7 C8 C10 |
PE |
Tetra |
C25H44O8 |
472.62 - 753.3 |
39 |
71010-76-9 |
Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid |
C5-10 |
PE |
Tetra |
C25H44O8 |
472.62 – 753.14 |
40 |
68441-68-9 |
Decanoic acid, mixed esters with octanoic acid and pentaerythritol |
C8-10 |
PE |
Tetra |
C37H68O8 |
640.93 – 753.14 |
41 |
85586-24-9 |
Fatty acids, C8-10, tetraesters with pentaerythritol |
C8-10 |
PE |
Tetra |
C37H68O8 |
640.93 – 753.14 |
42 |
85049-33-8 |
Fatty acids, C8, C10, C12, C14, C16 esters with pentaerythritol, reaction product of coconut oil fatty acids, C8-C10 fatty acid mix and Pentaerythritol |
C8 C10 C12 C14 C16 |
PE |
Tetra |
C37H68O8 |
640.95 - 1202.03 |
43 |
91050-82-7 |
Fatty acids, C16-18, tetraesters with pentaerythritol |
C16-18 |
PE |
Tetra |
C69H132O8 |
1089.7 -1201.99 |
44 |
19321-40-5 |
Pentaerytritol tetraoleate |
C16:1 C18:1 C18:2 |
PE |
Tetra |
C69H124O8 |
1081.72 - 1193.93 |
45 |
68604-44-4 |
Fatty acids, C16-18 and C18-unsatd., tetraesters with pentaerythritol |
C18, C18:1, C18:2 |
PE |
Tetra |
C69H132O8 |
1089.78 - 1201.99 |
46 |
62125-22-8 |
2,2-bis[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl bis(isooctadecanoate) |
C14-C22iso |
PE |
Tetra |
C61H116O8 |
977.57 – 1426.42 |
47 |
68440-09-5 |
Fatty acids, lanolin, esters with pentaerythritol |
C10-28 |
PE |
Tetra |
C45H84O8 |
753.14 - 1819.16 |
48 |
85536-35-2 |
Fatty acids, C5-9, mixed esters with dipentaerythritol and pentaerythritol |
C5-9 |
PE & DiPE |
Tetra |
C25H44O8 |
472.62 - 697.04; 758.98 - 1039.51 |
49 |
189200-42-8 |
Fatty acids, C8-10 mixed esters with dipenaterythritol, isooctanoic acid, pentaerythritol and tripentaerythritol |
C8-10 C8iso |
PE & DiPE |
Tetra |
C37H68O8 |
640.93 – 1179.77 |
a) Category members subject to the REACh Phase-in registration deadline of 31 May 2013 are indicated in bold font
b) Substances that are either already registered under REACh or not subject to the REACh Phase-in registration deadline of 31 May 2013, are indicated in normal font
c) As part of the original submission to the U.S. EPA CAS 189120-64-7 was only considered as a supporting chemical nevertheless it is now considered appropriately as a member of the TMP ester group due to its structural homology and similar toxicological properties (U.S. EPA, 2010)
d) Note: decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate (CASRN 11138-60-6), was considered by the U.S. EPA not to fit into the above TMP ester group as it was determined to contain an unesterified hydroxyl group and thus would be structurally different from the other category members; however – according to the present specification - this is not the case.The substance CAS 11138-60-6 is specified with >80% triester of C8 and C10. (U.S. EPA, 2010)
e) CAS 68434-31-7 – Lead registrant
f) Separate registration of CAS 68434-31-7
g) Separate registration of CAS 68434-31-7 (2-ethylhexanoic acid)
Grouping of substances into the polyol esters category is based on:
(1) common functional groups: the substances of the category are characterized by ester bond(s) between an polyhydroxy alcohol (e.g., neopentylglycol (NPG), trimethylolpropane (TMP), pentaerythritol (PE)) and one to four carboxylic fatty acid chains. On the basis of the alcohol moiety the polyol esters category is organized into three groups: neopentylglycol, trimethlypropane, pentaerythritol esters. The fatty acid chains comprise carbon chain lengths ranging from C5 to C28, mainly saturated but also mono unsaturated C16 and C18, polyunsaturated C18, branched C5 and C9, branched C14 – C22 are included into the category.
(2) common precursors and the likelihood of common breakdown products via biological processes, which result in structurally similar chemicals: the members of the category result from esterification of the alcohol with the respective fatty acid(s). Esterification is, under certain conditions, a reversible reaction. Hydrolysis of the ester bond results in the original reactants, alcohol and carboxylic acid. Thus, the alcohol and fatty acid moieties are simultaneously precursors and breakdown products of the category members.
After oral ingestion, polyol esters of the respective polyol and fatty acids will undergo stepwise chemical changes in the gastro-intestinal fluids as a result of enzymatic hydrolysis. In the gastrointestinal (GI) tract, metabolism prior to absorption via enzymes of the gut microflora may occur. In fact, after oral ingestion, fatty acid esters with glycerol (glycerides) are seen to be rapidly hydrolyzed by ubiquitously expressed esterases and the cleavage products are almost completely absorbed (Mattsson and Volpenhein, 1972a). In general, it is assumed that the hydrolysis rate varies depending on the fatty acid chain length and grade of esterification (Mattson and Volpenhein, 1969; Mattson and Volpenhein, 1972a,b). With regard to the polyol esters, a lower rate of enzymatic hydrolysis in the GI tract was observed for compounds with more than 3 ester groups (Mattson and Volpenhein, 1972a,b). In vitro hydrolysis rate of pentaerythritol esters was about 2000 times slower in comparison to glycerol esters (Mattson and Volpenhein, 1972a,b). Moreover, in vivo studies in rats demonstrated the incomplete absorption of the compounds containing more than three ester groups. This decrease became more pronounced as the number of ester groups increased, probably the results of different rates of hydrolysis in the intestinal lumen (Mattson and Volpenhein, 1972c).
Based on this, polyol esters are capable of being enzymatically hydrolysed to generate alcohol and the corresponding fatty acids. NPG, TMP and PE esters may show different rates of enzymatic hydrolysis depending on the number of ester bonds and the alcohol involved. Nevertheless, the metabolic fate of the substances is the same, as it is expected, that all of the polyol ester substances will be hydrolyzed over a period of time. The resulting products are subsequently absorbed into the bloodstream. The fatty acids, as potential cleavage products on the one hand, are stepwise degraded via beta–oxidation in the mitochondria. Even numbered fatty acids are degraded via beta-oxidation to carbon dioxide and acetyl-CoA, with release of biochemical energy. The metabolism of the uneven numbered fatty acids results in carbon dioxide and an activated C3-unit, which undergoes a conversion into succinyl-CoA before entering the citric acid cycle (Stryer, 1994). The alternative pathways of alpha- and omega-oxidation, can be found in the liver and the brain, respectively (CIR, 1987).
Polyols (NPG, TMP and PE) are - due to their physical-chemical properties (low molecular weight, low log Pow, and solubility in water) - easily absorbed and can either remain unchanged (i.e. those with more than three ester groups such as PE) or are expected to be further metabolized or conjugated (e.g. glucuronides, sulfates, etc.) into polar products that are excreted via urine (Gessner et al, 1960; Di Carlo et al., 1965).
(3) constant pattern in the changing of the potency of the properties across the category:
(a) Physico-chemical properties: The molecular weight of the category members ranges from 272.38 (C5 diester with NPG component of 1,3-propanediol, 2,2-dimethyl-, C5-9 carboxylates, CAS 85711-80-4) to 1819.16 g/mol (C28 tetraester with PE component of Fatty acids, lanolin, esters with pentaerythritol, CAS 68440-09-5). The physical appearance is related to the chain length of the fatty acid moiety, the degree of saturation and the degree of esterification. Thus, esters up to a fatty acid chain length of C14 are liquid (e.g. Fatty acids, coco, 2,2-dimethyl-1,3-propanediyl esters, CAS 91031-85-5), above a chain length of C16 esters are solids (e.g. Fatty acids, C16-18, triesters with trimethylolpropane, CAS 91050‑90‑7). Esters with unsaturated or branched longer chain fatty acids (C18:1, C18:2, C18iso) are liquid (Fatty acids, C16-18 and C18-unsatd., branched and linear ester with trimethylolpropane, CAS 403507-18-6). For all category members the vapour pressure is low (<0.001 Pa, calculated). The octanol/water partition coefficient increases with increasing fatty acid chain length and degree of esterification, ranging from log Pow = 4.71 (C5 diester with NPG component) to log Pow >20 (e.g. C18 triester with TMP component) and above for long chain fatty acid polyesters. This trend is also applicable for log Koc (3.2 to 30.23), with increasing log Koc based on C-chain length. The water solubility for all category members is low (<1 mg/L or even lower); and
(b) Environmental fate and ecotoxicological properties: Considering the low water solubility and the potential for adsorption to organic soil and sediment particles, the main compartment for environmental distribution is expected to be the soil and sediment for all category members. Nevertheless, although they are expected to have a low mobility in soil, persistency in these compartments is not expected since the members of the category are readily biodegradable. Evaporation into air and the transport through the atmospheric compartment is not expected since the category members are not volatile based on the low vapour pressure. Moreover, bioaccumulation is assumed to be low based on available metabolism data. All available experimental data indicate that the members of the polyol esters category are not harmful to aquatic organism as no toxic effects were observed up to the limit of water solubility for any of the category members.
(c) Toxicological properties: The available data indicate that all the category members show similar toxicological properties. No category member showed acute oral, dermal or inhalation toxicity, no skin or eye irritation properties, no skin sensitization. The category members are of low toxicity after repeated oral exposure and are not mutagenic or clastogenic, they have not shown indications for reproduction toxicity or effects on intrauterine development.
The available data allows for an accurate hazard and risk assessment of the category and the category concept is applied for the assessment of environmental fate and environmental and human health hazards. Thus, where applicable, environmental and human health effects are predicted from adequate and reliable data of category members by interpolation to the target substances/member within the category in accordance with Annex XI, Item 1.5, of Regulation (EC) No 1907/2006. In particular, for each specific endpoint the structurally closest category member(s) is/are chosen for read-across, whilst taking regard to the requirements of adequacy and reliability of the available data. A detailed justification for the grouping of chemicals and read-across is provided in the technical dossier (see IUCLID Section 13).
As explained above the polyol esters category does not need to be grouped with respect to their environmental effects. All poylol esters have a similar profile having the same environmental fate properties; low water solubility, low mobility in soil, ready biodegradability, low persistence and low bioaccumulation potential. Additionally all polyol esters do not show toxicological effects up to the water solubility limit. Nevertheless for an easier overview the category was organized into three groups, which are characterized according to their major alcohol moiety (NPG, TMP or PE).
The following table illustrates the read across approach taken within the PE ester group of the polyol esters category. In order to get a good overview, the environmental fate parameters of the relevant substances used as part of a read across approach for the PE esters of the category have been listed in the table below. The complete data matrix of all polyol esters for environmental fate is however detailed within the category justification attached in IUCLID section 13 of this dossier.
ID No. |
CAS |
Photo-transformation in air [DT50, 24 h day] |
Hydrolysis [DT50, pH 7] |
Biodegradation: screening tests |
BCF/BAF [L/kg] |
Adsorption [log Koc] |
28 |
15834-04-5 |
(Q)SAR: DT50 = 0.815d |
|
RA: CAS 68424-31-7 RA: CAS 68441-94-1 RA: CAS 71010-76-9 RA: CAS 68604-44-4 RA: CAS 19321-40-5 |
(Q)SAR: 550 L/kg (regression based estimate) |
(Q)SAR: 4.52 – 6.25 (MCI) |
29 |
85116-93-4 |
-- |
-- |
-- |
-- |
-- |
30 |
85711-45-1 |
(Q)SAR: 0.34 – 11.69 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89 – 24.7/0.89-24.7 (Arnot-Gobas) |
(Q)SAR: 3.25 – 19.81 (MCI) |
31 |
25151-96-6 |
(Q)SAR: 1.5 – 2.39 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
(Q)SAR: 7.38 – 13.59 (MCI) |
32 |
67762-53-2 |
(Q)SAR: 9.1 – 19.55 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89 - 6.32/0.89 - 6.32 (Arnot-Gobas) |
(Q)SAR: 6.25 – 10.42 (MCI) |
33 |
(Formerly 68441-94-1) |
(Q)SAR: DT50 = 0.815d |
|
readily biodegradable |
(Q)SAR: 53.6 – 550 L/kg (regression based estimation) |
(Q)SAR: 4.52 – 8.34 (MCI) |
34 |
(Formerly 68424-30-6) |
(Q)SAR: DT50 = 0.815d |
|
readily biodegradable |
(Q)SAR: 3.162 – 550.4 L/kg (regression based estimation |
(Q)SAR: 4.52 – 10.42 (MCI) |
35 |
146289-36-3 |
- |
- |
- |
- |
- |
36 |
68424-31-7 |
(Q)SAR: DT50 = 0.335 – 0.815 d |
|
readily biodegradable |
(Q)SAR: 3.16 – 550.4 L/kg (regression based estimate) |
Q)SAR: 4.52 – 11.46 (MCI) |
37 |
68424-31-7 |
(Q)SAR: DT50 = 0.335 – 0.815 d |
|
Same as #36 |
(Q)SAR: 3.16 – 550.4 L/kg (regression based estimate) |
Q)SAR: 4.52 – 11.46 (MCI) |
38 |
68424-31-7 |
(Q)SAR: DT50 = 0.335 – 0.815 d |
|
Same as #36 |
(Q)SAR: 3.16 – 550.4 L/kg (regression based estimate) |
Q)SAR: 4.52 – 11.46 (MCI) |
39 |
71010-76-9 |
(Q)SAR: 8.03 - 19.6 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89 - 6.32/ 0.89 – 6.32 (Arnot-Gobas) |
4.3 -7 (HPLC method) |
40 |
68441-68-9 |
(Q)SAR: 8.03 - 10.51 h |
(Q)SAR: >1 yr |
RA: CAS 71010-76-9 68604-44-4 19321-40-5 |
(Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
(Q)SAR: 9.38 - 11.47 (MCI) |
41 |
85586-24-9 |
(Q)SAR: 8.03 - 10.51 h |
(Q)SAR: >1 yr |
RA: CAS 71010-76-9 68604-44-4 19321-40-5 |
(Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
(Q)SAR: 9.38 - 11.47 (MCI) |
42 |
85049-33-8 |
(Q)SAR: DT50 = 0.172 – 0.438 d |
|
RA: CAS 71010-76-9 68604-44-4 19321-40-5 |
(Q)SAR: 3.16 – 23.1 L/kg (regression based estimate) |
(Q)SAR: 7.78 – 18.65 (MCI)
|
43 |
91050-82-7 |
(Q)SAR: 4.13 - 4.7 h |
(Q)SAR: >1 yr |
RA: CAS 68604-44-4 19321-40-5 |
(Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
17.72 – 19.81 (MCI) |
44 |
19321-40-5 |
(Q)SAR: 39.9 min – 1.31 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89/0.89 (Arnot Gobas)
|
(Q)SAR: 17.72 – 19.81 (MCI) |
45 |
68604-44-4 |
(Q)SAR: 1.15 – 4.7 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89/0.89 (Arnot Gobas) |
(Q)SAR: 17.72 – 19.81 (MCI) |
46 |
62125-22-8 |
(Q)SAR: 3.33 – 5.46 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89/0.89 (Arnot Gobas) |
(Q)SAR: 15.33 – 23.68 (MCI) |
47 |
68440-09-5 |
(Q)SAR: 2.72 – 8.03 h |
(Q)SAR: >1 yr |
readily biodegradable |
(Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
(Q)SAR: 11.46 – 30.23 (MCI) |
48 |
85536-35-2 |
-- |
-- |
-- |
-- |
-- |
49 |
189200-42-8 |
-- |
-- |
-- |
-- |
-- |
16 | 11138 -60 -6 (c) | (Q)SAR: 10.32 -13.77 h | (Q)SAR: > 1 yr | readily biodegradable | (Q)SAR: 0.89 / 0.89 (Arnot-Gobas) |
(Q)SAR: 7.10 -8.65 (MCI) |
a) Category members subject to the REACh Phase-in registration deadline of 31 May 2013 are indicated in bold font
b) Substances that are either already registered under REACh or not subject to the REACh Phase-in registration deadline of 31 May 2013, are indicated in normal font
(c) Substance of the TMP group used as read across substance for the PE esters group.
Lack of data for a given endpoint is indicated by “--“.
Twelve experimental studies confirmed that the members of the PE ester category are readily biodegradable according to the OECD criteria (> 60% biodegradation after 28 d). Therefore, the overall experimental evidence and use of read across confirms that all category members will not be persistent in the environment. The degradation via abiotic hydrolysis is not considered to be a relevant degradation pathway in the environment since QSAR results using HYDROWIN v2.00 resulted in DT50 > 1 yr at pH 7.
Considering the low water solubility of the members of the PE ester category (< 0.3 mg/L) and the potential for adsorption to organic soil and sediment particles (log Koc: 3.25 – 30.23, MCI method, KOCWIN v2.00), the main compartment for environmental distribution is expected to be soil and sediment. Nevertheless, persistency in these compartments is not expected since the members of the PE esters group are readily biodegradable. Evaporation into air and the transport through the atmospheric compartment is not expected since the category members are not volatile based on the low vapour pressure (VP: < 0.001 Pa, SPARC v4.5). Accumulation in air and the subsequent transport to other environmental compartments is not anticipated. Theoretically, if released into air, all category members are susceptible to indirect photodegradation by OH-radicals with a DT50: < 24 h (AOPWIN v1.92).
Due to the low water solubility, rapid environmental biodegradation and metabolisation via enzymatic hydrolysis of the PE ester category members, a relevant uptake and bioaccumulation in aquatic organisms is not expected. Enzymatic breakdown will initially lead to the free fatty acid and the free alcohol (e. g. pentaerythritol). From literature it is well known, that these hydrolysis products will be metabolised and excreted in fish effectively (Heymann, 1980; Lech & Bend, 1980; Lech & Melancon, 1980; Murphy & Lutenske, 1990). This is supported by low calculated BCF values of 0.89 – 24.7 L/kg ww (BCFBAF v3.01, Arnot-Gobas, including biotransformation, upper trophic). Please refer to IUCLID Section 5.3 for a detailed overview on bioaccumulation of the members of the PE esters group.
A detailed reference list is provided in the technical dossier (see IUCLID, section 13) and within CSR.
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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