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EC number: 953-265-8 | CAS number: -
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- 1. SOFTWARE
Epi Suite EPA USA
ECOSAR
2. MODEL (incl. version number)
EpiSuite V4.11
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5ccc(cc5)O)O)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in 'Attached justification'
5. APPLICABILITY DOMAIN
See QPRF in 'Attached justification'
6. ADEQUACY OF THE RESULT
See QPRF in 'Attached justification' - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The ECOSAR User Manual, ECOSAR. A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002)
Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001).
ECOSAR v1.11 Methodology Document.
ECOSAR v1.11 Operation Manual. - Specific details on test material used for the study:
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5ccc(cc5)O)O)O)O)O)O)O
- Test organisms (species):
- other: green algae
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 32 257.244 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ketones
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 12 841.968 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ethers
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 96.413 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Phenols, Poly
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 13 635.166 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Neutral Organic SAR
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The 96-h EC50 to green Algae for the test substance was predicted to be 96.413 mg/L based on worst-case class prediction (Phenols, Poly, EPI-Suite, ECOSAR v1.11)
- Executive summary:
The toxicity to aquatic algae and cyanobacteria of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an EC50-96h of 32257.244 mg/L for Vinyl/Allyl Ketones Class, 12841.968 mg/L for Vinyl/Allyl Ethers Class, 96.413 mg/L for Phenols, Poly Class and 13635.166 mg/L for Neutral Organic SAR Class for green algae.
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- 1. SOFTWARE
Epi Suite EPA USA
ECOSAR
2. MODEL (incl. version number)
EpiSuite V4.11
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in 'Attached justification'
5. APPLICABILITY DOMAIN
See QPRF in 'Attached justification'
6. ADEQUACY OF THE RESULT
See QPRF in 'Attached justification' - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The ECOSAR User Manual, ECOSAR. A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002)
Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001).
ECOSAR v1.11 Methodology Document.
ECOSAR v1.11 Operation Manual. - Specific details on test material used for the study:
- Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1
- Test organisms (species):
- other: green algae
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 319.419 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ketones
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 148.96 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ethers
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 90.586 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Alcohols
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 9.501 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Phenols, Poly
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 241.007 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Neutral Organic SAR
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The 96-h EC50 to green Algae for the test substance was predicted to be 9.501 mg/L based on worst-case class prediction (Phenols, Poly, EPI-Suite, ECOSAR v1.11)
- Executive summary:
The toxicity to aquatic algae and cyanobacteria of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an EC50-96h of 319.419 mg/L for Vinyl/Allyl Ketones Class, 148.960 mg/L for Vinyl/Allyl Ethers Class, 90.586 mg/L for Vinyl/Allyl Alcohols Class, 9.501 mg/L for Phenols, Poly Class and 241.007 mg/L for Neutral Organic SAR Class for green algae.
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- 1. SOFTWARE
Epi Suite EPA USA
ECOSAR
2. MODEL (incl. version number)
EpiSuite V4.11
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in 'Attached justification'
5. APPLICABILITY DOMAIN
See QPRF in 'Attached justification'
6. ADEQUACY OF THE RESULT
See QPRF in 'Attached justification' - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The ECOSAR User Manual, ECOSAR. A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002)
Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001).
ECOSAR v1.11 Methodology Document.
ECOSAR v1.11 Operation Manual. - Specific details on test material used for the study:
- c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Test organisms (species):
- other: green algae
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 43 094.664 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ketones
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 16 790.557 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ethers
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 94.177 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Phenols, Poly
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 16 833.135 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Neutral Organic SAR
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The 96-h EC50 to green Algae for the test substance was predicted to be 94.177 mg/L based on worst-case class prediction (Phenols, Poly, EPI-Suite, ECOSAR v1.11)
- Executive summary:
The toxicity to aquatic algae and cyanobacteria of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an EC50-96h of 43094.664 mg/L for Vinyl/Allyl Ketones Class, 16790.557 mg/L for Vinyl/Allyl Ethers Class, 94.177 mg/L for Phenols, Poly Class and 16833.135 mg/L for Neutral Organic SAR Class for green algae.
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- 1. SOFTWARE
Epi Suite EPA USA
ECOSAR
2. MODEL (incl. version number)
EpiSuite V4.11
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1c2c(O)cc(O)cc2OC(c3cc(O)c(O)cc3)=C1OC4C(O)C(O)C(COCC5OC(O)C(O)C(O)C5O)OC4
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in 'Attached justification'
5. APPLICABILITY DOMAIN
See QPRF in 'Attached justification'
6. ADEQUACY OF THE RESULT
See QPRF in 'Attached justification' - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The ECOSAR User Manual, ECOSAR. A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002)
Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001).
ECOSAR v1.11 Methodology Document.
ECOSAR v1.11 Operation Manual. - Specific details on test material used for the study:
- O=C1c2c(O)cc(O)cc2OC(c3cc(O)c(O)cc3)=C1OC4C(O)C(O)C(COCC5OC(O)C(O)C(O)C5O)OC4
- Test organisms (species):
- other: green algae
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 444 000 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ketones
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 159 000 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Vinyl/Allyl Ethers
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 291.961 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Phenols, Poly
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 128 000 mg/L
- Nominal / measured:
- estimated
- Remarks on result:
- other: QSAR predicted value based on Neutral Organic SAR
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The 96-h EC50 to green Algae for the test substance was predicted to be 291.961 mg/L based on worst-case class prediction (Phenols, Poly, EPI-Suite, ECOSAR v1.11)
- Executive summary:
The toxicity to aquatic algae and cyanobacteria of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an EC50-96h of 4.44e+005 mg/L for Vinyl/Allyl Ketones Class, 1.59e+005 mg/L for Vinyl/Allyl Ethers Class, 291.961 mg/L for Phenols, Poly Class and 1.28e+005 mg/L for Neutral Organic SAR Class for green algae.
Referenceopen allclose all
ECOSAR v1.11 predicted that the test substance has a 96 h-EC50 to green algae of 96.413 mg/L based on worst-case class prediction (Phenols, Poly).
Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones, Vinyl/Allyl Ethers and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
ECOSAR v1.11 predicted that the test substance has a 96 h-EC50 to green algae of 9.501 mg/L based on worst-case class prediction (Phenols, Poly).
Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones, Vinyl/Allyl Ethers, Vinyl/Allyl Alcohols and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
ECOSAR v1.11 predicted that the test substance has a 96 h-EC50 to green algae of 94.177 mg/L based on worst-case class prediction (Phenols, Poly).
Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
ECOSAR v1.11 predicted that the test substance has a 96 h-EC50 to green algae of 291.961 mg/L based on worst-case class prediction (Phenols, Poly).
Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones, Vinyl/Allyl Ethers, Phenols, Poly and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
Description of key information
Toxicity to aquatic algae and cyanobacteria: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component rutoside has an estimated EC50-96h of 291.961 mg/L based on Phenols, Poly class for green algae.
Toxicity to aquatic algae and cyanobacteria: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component isoquercetin has an estimated EC50-96h of 94.177 mg/L based on Phenols, Poly class for green algae.
Toxicity to aquatic algae and cyanobacteria: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component quercetin has an estimated EC50-96h of 9.501 mg/L based on Phenols, Poly class for green algae.
Toxicity to aquatic algae and cyanobacteria: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component kaempferol 3-O-β-rutinoside has an estimated EC50-96h of 96.413 mg/L based on Phenols, Poly class for green algae.
Toxicity to aquatic algae and cyanobacteria: toxicity for the test substance: since the individual components of the substance are chemical related, expected to have similar mode of action and also present at low concentrations relative to their individual acute toxicities as determined by their respective toxic units, concetration addition (additivity) has been assumed for the determination of the whole toxicity of the substance (Aquatic Toxicity of Mixtures, ECETOC TR-80). Applying the additivity formula included in section 4.1.3.5.2. of CLP Regulation, the EC50-96h for the test substance has been calculated to be 146.0 mg/L for green algae, based on the worst-case class predictions for each component.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 146 mg/L
Additional information
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.
