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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
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
Endpoint:
toxicity to aquatic algae and cyanobacteria
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: 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 EC50 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: Greeen algae
Key result
Duration:
96 h
Effect conc.:
ca. 0 - ca. 5.86 mg/L
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: EC50 range for all constituents (irrespective of their solubility values)
Key result
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
ca. 2.04 - ca. 5.86 mg/L
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: EC50 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:
EC50
Effect conc.:
ca. 0 - ca. 0.002 mg/L
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: EC50 range for 5 constituents which exceeds the water solubility by 1-10X; (water solubility values ranged from 6.23E-06 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:
EC50
Effect conc.:
ca. 0 - ca. 0.001 mg/L
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: EC50 range for 5 constituents which exceeds the water solubility by 10X; (water solubility values ranged from 6.53E-21 to 1.23E-05 mg/L)
Remarks:
no effects at saturation (NES)
Details on results:
See below table for details on the EC50 predictions and domain evaluation

Table 1: Green algae 96 h EC50 predictions: Regression-based equations

Category name of constituents

Constituent names#

Concentration (% w/w)

96 h Green Algae EC50 (mg/L) (ECOSARTMv.2.0)

Glycerides, vegetable-oil

Trioctanoin

≥5 - ≤8

5.10E-04

Tristearin

4.80E-14

Triolein

1.40E-13

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate

≥2 - ≤6 

5.20E-04

Glycerol monolaurate

2.21

Fatty acids, vegetable-oil

Lauric acid

>0 - ≤2

5.86

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

≥9 - ≤15

2.24

Methyl stearate

1.60E-03

Methyl oleate

2.20E-03

Squalene

Squalene

≥15 - ≤55

5.80E-07

Vitamin E

alpha-tocopherol

≥5 - ≤8

1.70E-06

Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)

beta-sitosterol (as sterol)

≥12 - ≤20

7.30E-04

beta-sitosterol (as sterol ester)

≥3 - ≤6

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23‐hexamethyltetracosane

≥10 - ≤15

2.60E-07

Heptane

Heptane

≥2 - ≤7

2.04

#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

  6.4

1.13E-04

May be NES or may have effects

General (ID); MW (ID), Kow (OD)

Tristearin

Esters

891.51

1000

23.94

6.4

6.53E-21

Yes

General (ID); MW (ID), Kow (OD)

Triolein

Esters

885.46

1000

23.29

6.4

3.17E-19

Yes

General (ID); MW (ID), Kow (OD)

Glycerol 1,3-dilaurate

Esters

456.71

1000

9.18

6.4

6.33E-05

May be NES or may have effects

General (ID); MW (ID), Kow (OD)

Glycerol monolaurate

Esters

274.4

1000

3.67

6.4

12.67

No

General (ID); MW (ID), Kow (ID)

Lauric acid

Neutral organics

200.32

1000

4.6

6.4

4.81

NO

General (ID); MW (ID), Kow (ID)

Methyl caprylate

Esters

158.24

1000

3.32

6.4

64.40

No

General (ID); MW (ID), Kow (ID)

Methyl stearate

Esters

298.51

1000

8.35

6.4

1.20E-03

May be NES or may have effects

General (ID); MW (ID), Kow (OD)

Methyl oleate

Esters

296.5

1000

7.45

6.4

1.20E-02

May be NES or may have effects

General (ID); MW (ID), Kow (OD)

Squalene

Neutral organics

410.73

1000

14.12

6.4

1.05E-09

Yes

General (ID); MW (ID), Kow (OD)

alpha-tocopherol

Phenols

416.69

1000

11.63

6.4

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

6.4

1.23E-05

 

Yes

 

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

6.4

3.20E-10

Yes

General (ID); MW (ID), Kow (OD)

Heptane

Neutral organics

100.21

1000

4.66

6.4

3.40

No

General (ID); MW (ID), Kow (ID)

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 green 96 h EC50 predictions

Glycerides, vegetable-oil

Trioctanoin

Esters

28 + 6

0.789

Tristearin

Esters

28 + 6

0.789

Triolein

Esters

28 + 6

0.789

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate

Esters

28 + 6

0.789

Glycerol monolaurate

Esters

28 + 6

0.789

Fatty acids, vegetable-oil

Lauric acid

Neutral organics

41 + 9

0.6782

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

Esters

28 + 6

0.789

Methyl stearate

Esters

28 + 6

0.789

Methyl oleate

Esters

28 + 6

0.789

Squalene

Squalene

Neutral organics

41 + 9

0.6782

Vitamin E

alpha-tocopherol

Phenols

40 + 3

0.6748

Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)

beta-sitosterol (as sterol)

Neutral organics

41 + 9

0.6782

beta-sitosterol (as sterol ester)

Neutral organics

41 + 9

0.6782

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23‐hexamethyltetracosane

Neutral organics

41 + 9

0.6782

Heptane

Heptane

Neutral organics

41 + 9

0.6782

* 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 low, the predictions are considered to be reliable with low to moderate confidence.

Validity criteria fulfilled:
no
Conclusions:
Therefore, given the poor to low water solubility of the different constituents together with their predicted 96-h EC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with EC50 exceeding 1 mg/L.

Executive summary:

The green algae 96-h EC50 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 EC50 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 EC50 values for the 14 structures ranged from 4.80E-14 to 5.86 mg/L. Out of the 14 constituents/structures, the EC50 values for 10 of them were predicted to exceed their water solubility values, where 5 of them exceed by 10X times indicating that they will have no effects at saturation (NES). The 96-h EC50 values of these 10 constituents ranged from 4.80E-14 to 1.60E-03 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 EC50 values of the remaining 4 constituents (which were below their corresponding water solubility) ranged from 2.04 to 5.86 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 EC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with EC50 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.

Description of key information

Overall, based on the predicted 96-h EC50 values for algae 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 green algae 96-h EC50 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 EC50 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 EC50 values for the 14 structures ranged from 4.80E-14 to 5.86 mg/L. Out of the 14 constituents/structures, the EC50 values for 10 of them were predicted to exceed their water solubility values, where 5 of them exceed by 10X times indicating that they will have no effects at saturation (NES). The 96-h EC50 values of these 10 constituents ranged from 4.80E-14 to 1.60E-03 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 EC50 values of the remaining 4 constituents (which were below their corresponding water solubility) ranged from 2.04 to 5.86 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 EC50 values, the test substance can be overall expected to have either ‘no effects at saturation’ or a low acute aquatic toxicity potential with EC50 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 EC50 values for algae combined with the lack of environmental exposure suggests that the test substance is not expected to pose any concern to the aquatic organisms.