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Diss Factsheets

Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Administrative data

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Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
estimated
Type of information:
(Q)SAR
Remarks:
ECOSAR by EPI SUITE v1.0 and 1.11
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Deviations:
no
Specific details on test material used for the study:
3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol
SMILES: CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT: 1095.65
Analytical monitoring:
not required
Test organisms (species):
other: QSAR
Test type:
other: QSAR (ECOSAR v 1.0 and 1.11)
Details on test conditions:
Values used to Generate ECOSAR Profile:

Log Kow: 20.536 (EPI SUITE Kowwin v1.68 Estimate)
Wat Sol: 2.098E-019 (mg/L, EPI SUITE WSKowwin v1.43 Estimate)
 
Key result
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR
Basis for effect:
other: QSAR

If the log Kow of the chemical is greater than the endpoint specific cut-offs, then no effects at saturation are expected for those endpoints.

Maximum LogKow for esters : 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50).

Validity criteria fulfilled:
not applicable
Conclusions:
Under the study conditions, 96 h EC50 for green algae is estimated to be 4.41-E11 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance.
Executive summary:

A study was conducted to determine the toxicity of the test substance to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae is estimated to be 4.41-E11 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).

Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
estimated
Type of information:
(Q)SAR
Remarks:
ECOSAR by EPI SUITE v1.0 and 1.11
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Deviations:
no
Specific details on test material used for the study:
Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILES:
CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT: 1039.54
Analytical monitoring:
not required
Test organisms (species):
other: QSAR
Test type:
other: QSAR (ECOSAR v 1.0 and 1.11)
Details on test conditions:
Values used to Generate ECOSAR Profile:

Log Kow: 20.536 (EPI SUITE Kowwin v1.68 Estimate)
Wat Sol: 2.098E-019 (mg/L, EPI SUITE WSKowwin v1.43 Estimate)
 
Key result
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR
Basis for effect:
other: QSAR

If the log Kow of the chemical is greater than the endpoint specific cut-offs, then no effects at saturation are expected for those endpoints.

Maximum LogKow for esters : 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50).

Validity criteria fulfilled:
not applicable
Conclusions:
Under the study conditions, 96 h EC50 for green algae is estimated to be 2.36-E10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance.
Executive summary:

A study was conducted to determine the toxicity of the test substance to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae is estimated to be 2.36-E10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).

Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
estimated
Type of information:
(Q)SAR
Remarks:
ECOSAR by EPI SUITE v1.0 and 1.11
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Deviations:
no
Specific details on test material used for the study:
Fatty acids, C5-9, hexaesters with dipentaerythritol
SMILES: O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM : Fatty acids, one molecule of C7 acid and 5 molecules of iC9 acid, hexaester with DPE
MOL FOR: C58 H106 O13
MOL WT: 1011.48
Analytical monitoring:
not required
Test organisms (species):
other: QSAR
Test type:
other: QSAR (ECOSAR v 1.0 and 1.11)
Details on test conditions:
Values used to Generate ECOSAR Profile:

Log Kow: 20.536 (EPI SUITE Kowwin v1.68 Estimate)
Wat Sol: 2.098E-019 (mg/L, EPI SUITE WSKowwin v1.43 Estimate)
 
Key result
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR
Basis for effect:
other: QSAR

If the log Kow of the chemical is greater than the endpoint specific cut-offs, then no effects at saturation are expected for those endpoints.

Maximum LogKow for esters : 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50).

Validity criteria fulfilled:
not applicable
Conclusions:
Under the study conditions, 96 h EC50 for green algae is estimated to be 8.28E-10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance.
Executive summary:

A study was conducted to determine the toxicity of the test substance to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae is estimated to be 8.28E-10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).

Description of key information

Based on QSAR estimations, no toxicity of the test substance to algae and cyanobacteria at saturation is expected.

Key value for chemical safety assessment

Additional information

A study was conducted to determine the toxicity of one of the main constituents of the test substance, 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol, to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae was estimated to be 4.41-E11 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).

A study was conducted to determine the toxicity of a second main constituent of the test substance, hexaesters of dipentaerythritol (with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid), to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae was estimated to be 2.36-E10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).

A study was conducted to determine the toxicity of a third main constituent of the test substance, fatty acids, C5-9, hexaesters with dipentaerythritol, to green algae using the EPI SUITE ECOSAR v 1.0 and 1.11 model. The test substance falls in the category of Esters. Under the study conditions, 96 h EC50 for green algae was estimated to be 8.28E-10 mg/L. The log Kow of the test substance is greater than the endpoint specific cut-off of 5 for model prediction, therefore no effects at saturation is expected. This is in agreement with the negligible water solubility of the test substance (US EPA, 2012).