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Short-term toxicity to fish

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Endpoint:
short-term toxicity to fish
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'
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:
SMILES: 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: Different fish species
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
61 199.324 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
45.685 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
1 171.901 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
112 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR (Baseline toxicity)
Sublethal observations / clinical signs:

ECOSAR v1.11 predicted that the test substance has a 96 h-LC50 to fish of 45.685 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers).


Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The fish 96-h LC50 for the test substance was predicted to be 45.685 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short-term toxicity to fish of the test substance was estimated using EPI-Suite, ECOSAR v1.11 which predicted a 96-h LC50 of 61199.324 mg/L for Vinyl/Allyl Ketones Class, 45.685 mg/L for Vinyl/Allyl Ethers Class, 1171.901 mg/L for Phenols, Poly Class and 1.12e+005 mg/L for Neutral Organic SAR Class. 


 

Endpoint:
short-term toxicity to fish
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'
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:
SMILES: Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1
Test organisms (species):
other: Different fish species
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
767.939 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
5.317 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
7.004 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Alcohols
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
33.085 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
729.533 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR (Baseline toxicity)
Sublethal observations / clinical signs:

ECOSAR v1.11 predicted that the test substance has a 96 h-LC50 to fish of 5.317 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers).


Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The fish 96-h LC50 for the test substance was predicted to be 5.317 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short-term toxicity to fish of the test substance was estimated using EPI-Suite, ECOSAR v1.11 which predicted a 96-h LC50 of 767.939 mg/L for Vinyl/Allyl Ketones Class, 5.317 mg/L for Vinyl/Allyl Ethers Class, 7.004 mg/L for Vinyl/Allyl Alcohols Class, 33.085 mg/L for Phenols, Poly Class and 729.533 mg/L for Neutral Organic SAR Class. 


 

Endpoint:
short-term toxicity to fish
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'
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:
SMILES: 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: Different fish species
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
79 163.961 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
43.624 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
1 357.315 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
159 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR (Baseline toxicity)
Sublethal observations / clinical signs:

ECOSAR v1.11 predicted that the test substance has a 96 h-LC50 to fish of 43.624 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers).


Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The fish 96-h LC50 for the test substance was predicted to be 43.624 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short-term toxicity to fish of the test substance was estimated using EPI-Suite, ECOSAR v1.11 which predicted a 96-h LC50 of 79163.961 mg/L for Vinyl/Allyl Ketones Class, 43.624 mg/L for Vinyl/Allyl Ethers Class, 1357.315 mg/L for Phenols, Poly Class and 1.59e+005 mg/L for Neutral Organic SAR Class. 


 

Endpoint:
short-term toxicity to fish
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'
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:
SMILES: 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: Different fish species
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
721 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
123.969 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
8 089.294 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
2 040 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality (fish)
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR (Baseline toxicity)
Sublethal observations / clinical signs:

ECOSAR v1.11 predicted that the test substance has a 96 h-LC50 to fish of 123.969 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers).


Chemical may not be soluble enough to measure the predicted effect for Vinyl/Allyl Ketones, Phenols, Poly and Neutral Organic SAR. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The fish 96-h LC50 for the test substance was predicted to be 123.969 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short-term toxicity to fish of the test substance was estimated using EPI-Suite, ECOSAR v1.11 which predicted a 96-h LC50 of 7.21e+005 mg/L for Vinyl/Allyl Ketones Class, 123.969 mg/L for Vinyl/Allyl Ethers Class, 8089.294 mg/L for Phenols, Poly Class and 2.04e+006 mg/L for Neutral Organic SAR Class. 


 

Description of key information

Short-term toxicity to fish: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component rutoside has an estimated LC50-96h of 123.969 mg/L based on Vinyl/Allyl Ethers class for fish.


Short-term toxicity to fish: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component isoquercetin has an estimated LC50-96h of 43.624 mg/L based on Vinyl/Allyl Ethers class for fish.


Short-term toxicity to fish: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component quercetin has an estimated LC50-96h of 5.317 mg/L based on Vinyl/Allyl Ethers class for fish.


Short-term toxicity to fish: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component kaempferol 3-O-β-rutinoside has an estimated LC50-96h of 45.685 mg/L based on Vinyl/Allyl Ethers class for fish.


Short-term toxicity to fish: 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 LC50-96h for the test substance has been calculated to be 69.1 mg/L for fish, based on the worst-case class predictions for each component.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish
Dose descriptor:
LC50
Effect concentration:
69.1 mg/L

Additional information