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EC number: 949-820-9 | CAS number: -
- 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
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- Nanomaterial pour density
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- Nanomaterial radical formation potential
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- 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

Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Justification for type of information:
- The test substance, 'Squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is produced by ADM (in a closed system) in the US and imported into the EU by the further processors (downstream users). Thereafter, the ADM substance is processed by their customers/importers in a dedicated industrial setting, to produce first crude squalene and then in another process to produce pure squalene. Squalene can be marketed as such, or more usually, converted by further processors to squalane. Therefore, the CSR/exposure assessment only covers the use of the test substance, in the manufacture of other substances (e.g., crude squalene, squalane). No other uses are covered in the CSR, since the first processing of the ADM substance to crude squalene is the end use of the ADM substance.
There is no likelihood of exposure of the ADM substance as such to the environment, due to the extensive processing of the substance by the importers in closed reactors for the manufacturing of other substances. There is no evidence of residues of the ADM substance in the end product (confirmed by the customers) or in the STP as the reactors are not flushed with water but are instead sequentially batch filled with new material. Further, there is also no likelihood of exposure to the ADM substance via air, as all reactors at the customer site are closed and there is no release to air. - Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 20 Jan 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under "attached background material section" for methodology and QPRF
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- REACH Guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The test substance ‘Squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34). Therefore, its 96-h LC50 values were predicted for the individual substances which are representative of the major components, using SMILES as the input parameter and based on regression-based class-specific equations from the ECOSAR program (e.g., esters, phenols). The regression-based equations are based on log Kow and MW as the two dependent parameters.
- Analytical monitoring:
- no
- Test organisms (species):
- other: Fish
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 0 - ca. 3.89 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: LC50 range for all constituents (irrespective of their solubility values)
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 2.08 - ca. 3.89 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: LC50 range for 4 constituents which are below water solubility; (water solubilty values ranged from 64.4 to 3.4 mg/L)
- Remarks:
- more lilkely to have effects at saturation
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 0 - ca. 0.012 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: LC50 range for 6 constituents which exceeds the water solubility by 1-10X; (water solubility values ranged from 3.2E-10 to 1.2E-2 mg/L)
- Remarks:
- not likely to have effects at saturation due to poor water solubility
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- ca. 0 - ca. 0.004 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: LC50 range for 4 constituents which exceeds the water solubility by 10X; (water solubility values ranged from 6.53E-21 to 1.13E-4 mg/L)
- Remarks:
- no effects at saturation (NES)
- Details on results:
- See below table for details on the LC50 predictions and domain evaluation
- Sublethal observations / clinical signs:
Table 1: Fish 96 h LC50 predictions: Regression-based equations
Category name of constituents
Constituent names#
Concentration (% w/w)
96 h Fish LC50 (mg/L) (ECOSARTMv.2.0)
Glycerides, vegetable-oil
Trioctanoin
≥5 - ≤8
3.90E-03
Tristearin
1.80E-11
Triolein
4.40E-11
Glycerides, vegetable-oil, mono- and di-
Glycerol 1,3-dilaurate
≥2 - ≤6
3.90E-03
Glycerol monolaurate
3.89
Fatty acids, vegetable-oil
Lauric acid
>0 - ≤2
3.34
Fatty acids, vegetable-oil, Me esters
Methyl caprylate
≥9 - ≤15
3.59
Methyl stearate
9.20E-03
Methyl oleate
1.20E-02
Squalene
Squalene
≥15 - ≤55
4.40E-09
Vitamin E
alpha-tocopherol
≥5 - ≤8
1.40E-05
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)
beta-sitosterol (as sterol)
≥12 - ≤20
4.60E-05
beta-sitosterol (as sterol ester)
≥3 - ≤6
Long chain hydrocarbons (C27 and C33 or C34)
2,6,10,15,19,23‐hexamethyltetracosane
≥10 - ≤15
1.60E-09
Heptane
Heptane
≥2 - ≤7
2.08
#Representative structures for each category of constituents has been considered for the QSAR modelling
Table 2: Domain evaluation
Constituent names#
ECOSARTMclasses
MW (g/mol)
MW cut-off (g/mol)
Log Kow (est / exp)
Log Kow cut-off
Water solubility (mg/L)
No effects at saturation (NES) – Yes/No
Domain evaluation
Trioctanoin
Esters
470.7
1000
9.2
5
1.13E-04
Yes
General (ID); MW (ID), Kow (OD)
Tristearin
Esters
891.51
1000
23.94
5
6.53E-21
Yes
General (ID); MW (ID), Kow (OD)
Triolein
Esters
885.46
1000
23.29
5
3.17E-19
Yes
General (ID); MW (ID), Kow (OD)
Glycerol 1,3-dilaurate
Esters
456.71
1000
9.18
5
6.33E-05
Yes
General (ID); MW (ID), Kow (OD)
Glycerol monolaurate
Esters
274.4
1000
3.67
5
12.67
No
General (ID); MW (ID), Kow (ID)
Lauric acid
Neutral organics
200.32
1000
4.6
5
4.81
No
General (ID); MW (ID), Kow (ID)
Methyl caprylate
Esters
158.24
1000
3.32
5
64.40
No
General (ID); MW (ID), Kow (ID)
Methyl stearate
Esters
298.51
1000
8.35
5
1.20E-03
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
Methyl oleate
Esters
296.5
1000
7.45
5
1.20E-02
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
Squalene
Neutral organics
410.73
1000
14.12
5
1.05E-09
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
alpha-tocopherol
Phenols
416.69
1000
11.63
7
6.23E-06
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
beta-sitosterol (as sterol)
Neutral organics
414.72
1000
9.65
5
1.23E-05
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
beta-sitosterol (as sterol ester)
Neutral organics
2,6,10,15,19,23‐hexamethyltetracosane
Neutral organics
422.83
1000
14.63
5
3.20E-10
May be NES or may have effects
General (ID); MW (ID), Kow (OD)
MW: molecular weight; Kow: partition coefficient; ID: In domain; OD: Out of domain
#Representative structures for each category of constituents has been considered for the QSAR modelling
Table 3: Number of compounds (N) in training set andR2 (correlation or determination coefficient)
Category name of constituents
Constituent names#
ECOSARTMclasses
N*
R2
for fish 96 h LC50 predictions
Glycerides, vegetable-oil
Trioctanoin
Esters
102 + 13
0.7937
Tristearin
Esters
102 + 13
0.7937
Triolein
Esters
102 + 13
0.7937
Glycerides, vegetable-oil, mono- and di-
Glycerol 1,3-dilaurate
Esters
102 + 13
0.7937
Glycerol monolaurate
Esters
102 + 13
0.7937
Fatty acids, vegetable-oil
Lauric acid
Neutral organics
296 + 55
0.878
Fatty acids, vegetable-oil, Me esters
Methyl caprylate
Esters
102 + 13
0.7937
Methyl stearate
Esters
102 + 13
0.7937
Methyl oleate
Esters
102 + 13
0.7937
Squalene
Squalene
Neutral organics
296 + 55
0.7937
Vitamin E
alpha-tocopherol
Phenols
188 + 10
0.868
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)
beta-sitosterol (as sterol)
Neutral organics
296 + 55
0.7937
beta-sitosterol (as sterol ester)
Neutral organics
296 + 55
0.7937
Long chain hydrocarbons (C27 and C33 or C34)
2,6,10,15,19,23‐hexamethyltetracosane
Neutral organics
296 + 55
0.7937
Heptane
Heptane
Neutral organics
296 + 55
0.7937
* N = x + y where “x” equals the number of studies used in actual equation development and “y” equals (1) Log Kow cut-off and/or (2) chemicals listed under the SAR Data not included in Regression Equation
#Representative structures for each category of constituents has been considered for the QSAR modelling
Considering that the number of training set compounds for each of the chosenECOSARTMclasses and R2 >0.7 are not too low, the predictions are considered to be reliable with moderate confidence.
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Therefore, given the poor to low water solubility of the different constituents together with their predicted 96-h LC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with LC50 exceeding 1 mg/L.
- Executive summary:
The fish 96-h LC50 value of test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was predicted using the class specific regression-based equations from ECOSAR Class Program v2.0. Since the test substance is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plan sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the 96-h LC50 values were predicted for substances, which are representative of the major components. SMILES code was used as the input parameter. Using the ECOSAR class specific regression-based equations, the 96-h LC50 values for the 14 structures ranged from 1.8E-11 to 3.89 mg/L. Out of the 14 constituents/structures, the LC50 values for 10 of them were predicted to exceed their water solubility values, where 4 of them exceed by 10X times indicating that they will have no effects at saturation (NES). The 96-h LC50 values of these 10 constituents ranged from 1.8E-11 to 1.2E-2 mg/L and their corresponding water solubility values ranged from 6.53E-21 to 1.2E-2 mg/L, indicating an overall likelihood of no effects at saturation due to poor water solubility. Lastly, the 96-h LC50 values of the remaining 4 constituents (which were below their corresponding water solubility) ranged from 2.08 to 3.89 mg/L, indicating a low acute aquatic potential. Therefore, given the poor to low water solubility of the different constituents together with their predicted 96-h LC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with LC50 exceeding 1 mg/L. On comparing with the general and molecular descriptors for the domain evaluation, all constituents were found to meet the MW domain criteria, however 10 out of 14 constituents did not meet the log Kow cut offs as defined in the ECOSARTM help manual. Therefore, the predictions can be overall considered to be accurate with moderate uncertainty.
Referenceopen allclose all
Description of key information
Overall, based on the predicted 96-h LC50 values for fish combined with the lack of environmental exposure suggests that the test substance is not expected to pose any concern to the aquatic organisms.
Key value for chemical safety assessment
Additional information
According to Annex XI Section 1.2 (weight of evidence), the study does not need to be conducted because there is no direct or indirect exposure of the aquatic compartment due to the intermediate use of the substance. In addition, there are mitigating factors indicating that aquatic toxicity is unlikely to occur, as the substance is poorly soluble in water. The test substance is manufactured outside the EU and the importers thereafter extensively process it at dedicated sites in closed reactors for the manufacturing of other substances (e.g., squalene or squalane). There is no evidence of residues of the substance in the end product or in sewage treatment plants as the reactors are not flushed with water but are instead sequentially batch filled with new material. Further, there is no likelihood of exposure to the substance via air, as all reactors at the customer site are closed and there is no release to air (see Chapters 9 & 10 for further exposure details).
Nevertheless, the fish 96-h LC50 value of test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was predicted using the class specific regression-based equations from ECOSAR Class Program v2.0. Since the test substance is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the 96-h LC50 values were predicted for substances, which are representative of the major components. SMILES code was used as the input parameter. Using the ECOSAR class specific regression-based equations, the 96-h LC50 values for the 14 structures ranged from 1.8E-11 to 3.89 mg/L. Out of the 14 constituents/structures, the LC50 values for 10 of them were predicted to exceed their water solubility values, where 4 of them exceed by 10X times indicating that they will have no effects at saturation (NES). The 96-h LC50 values of these 10 constituents ranged from 1.8E-11 to 1.2E-2 mg/L and their corresponding water solubility values ranged from 6.53E-21 to 1.2E-2 mg/L, indicating an overall likelihood of no effects at saturation due to poor water solubility. Lastly, the 96-h LC50 values of the remaining 4 constituents (which were below their corresponding water solubility) ranged from 2.08 to 3.89 mg/L, indicating a low acute aquatic potential. Therefore, given the poor to low water solubility of the different constituents together with their predicted 96-h LC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with LC50 exceeding 1 mg/L. On comparing with the general and molecular descriptors for the domain evaluation, all constituents were found to meet the MW domain criteria, however 10 out of 14 constituents did not meet the log Kow cut offs as defined in the ECOSARTM help manual. Therefore, the predictions can be overall considered to be accurate with moderate uncertainty.
Overall, based on the predicted 96-h LC50 values for fish combined with the lack of environmental exposure suggests that the test substance is not expected to pose any concern to the aquatic organisms.
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