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Ecotoxicological information

Short-term toxicity to aquatic invertebrates

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Endpoint:
short-term toxicity to aquatic invertebrates
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)
EPI-Suite 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):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
92 267.102 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
24 165.697 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
26 103.848 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
49 934.285 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR

ECOSAR v1.11 predicted that the test substance has a 48 h-LC50 to Daphnia of 24165.697 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, 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.

Validity criteria fulfilled:
not applicable
Conclusions:
The 48-h LC50 to daphnids for the test substance was predicted to be 24165.697 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an 48h-LC50 of 92267.102 mg/L for Vinyl/Allyl Ketones Class, 24165.697 mg/L for Vinyl/Allyl Ethers Class, 26103.848 mg/L for Phenols, Poly Class and 49934.285 mg/L for Neutral Organic SAR Class for Daphnids. 

Endpoint:
short-term toxicity to aquatic invertebrates
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)
EPI-Suite 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):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
600.749 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
187.832 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.935 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Alcohols
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
318.928 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
394.771 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR

ECOSAR v1.11 predicted that the test substance has a 48 h-LC50 to Daphnia of 0.935 mg/L based on worst-case class prediction (Vinyl/Allyl Alcohols).


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.

Validity criteria fulfilled:
not applicable
Conclusions:
The 48-h LC50 to daphnids for the test substance was predicted to be 0.935 mg/L based on worst-case class prediction (Vinyl/Allyl Alcohols, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an 48h-LC50 of 600.749 mg/L for Vinyl/Allyl Ketones Class, 187.832 mg/L for Vinyl/Allyl Ethers Class, 0.935 mg/L for Vinyl/Allyl Alcohols Class, 318.928 mg/L for Phenols, Poly Class and 394.771 mg/L for Neutral Organic SAR Class for Daphnids. 

Endpoint:
short-term toxicity to aquatic invertebrates
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)
EPI-Suite 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):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
131 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
33 367.746 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
33 889.484 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
68 789.344 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR

ECOSAR v1.11 predicted that the test substance has a 48 h-LC50 to Daphnia of 33367.746 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, 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.

Validity criteria fulfilled:
not applicable
Conclusions:
The 48-h LC50 to daphnids for the test substance was predicted to be 33367.746 mg/L based on worst-case class prediction (Vinyl/Allyl Ethers, ECOSAR v1.11)
Executive summary:

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an 48h-LC50 of 1.31e+005 mg/L for Vinyl/Allyl Ketones Class, 33367.746 mg/L for Vinyl/Allyl Ethers Class, 33889.484 mg/L for Phenols, Poly Class and 68789.344 mg/L for Neutral Organic SAR Class for Daphnids. 

Endpoint:
short-term toxicity to aquatic invertebrates
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)
EPI-Suite 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):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
1 670 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
390 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ethers
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
313 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Phenols, Poly
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
798 000 mg/L
Nominal / measured:
estimated
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR

ECOSAR v1.11 predicted that the test substance has a 48 h-LC50 to Daphnia of 3.13e+005 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.

Validity criteria fulfilled:
not applicable
Conclusions:
The 48-h LC50 to daphnids for the test substance was predicted to be 3.13e+005 mg/L based on worst-case class prediction (Phenols, Poly, EPI-Suite, ECOSAR v1.11)
Executive summary:

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an 48h-LC50 of 1.67e+006 mg/L for Vinyl/Allyl Ketones Class, 3.9e+005 mg/L for Vinyl/Allyl Ethers Class, 3.13e+005 mg/L for Phenols, Poly Class and 7.98e+005 mg/L for Neutral Organic SAR Class for Daphnids. 

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
unsuitable test system
Qualifier:
according to guideline
Guideline:
other: standard methods for testing macroinvertebrates
Version / remarks:
American Society for Testing and Materials. 1993. Standards on Aquatic Toxicology and Hazard Evaluation. PCN 03-547093-16. Philadelphia, PA
Principles of method if other than guideline:
- Principle of test: to expose the test item to zebra mussels Dreissena polymmorpha for 48 hours to identify if it inhibits either byssal-thread development or attachment.

- Short description of test conditions: Zebra mussels were acclimated for 4 days before the test and were not fed during this time. The experimental unit for each test was a 3.8L jar, which contained 2.5 L of well water. The zebra mussels were removed from the PVC substrates held in the stock tank by carefully severing the byssus with a scalpel and then placed in a glass petri dish. The petri dish with zebra mussels was then placed onto the bottom of a randomly selected exposure chamber, and the zebra mussels were turned on their side (left valve) with a blunt probe. They were not fed during the test. The ability of zebra mussels to right themselves and reattach was assessed at the end of the 48-h exposure period by gently touching the shell with a blunt probe. Any mussels that were not upright and attached were transferred to a separate 3.8-L glass jar containing 2.5 L of untreated well water and placed back on their side on the bottom of the jar for a 48-h postexposure period. Reattachment and mortality of zebra mussels were assessed at the end of the 48-h postexposure period.

- Parameters analysed / observed: EC50 value
GLP compliance:
no
Analytical monitoring:
not specified
Vehicle:
no
Test organisms (species):
other: Zebra mussels (D. polymorpha)
Details on test organisms:
Zebra mussels used in tests were collected by divers from relatively nonindustrialized areas of Lake Michigan (near Racine, WI, USA) or Lake Erie (near Put-in-Bay,OH, USA). During collection, zebra mussels were severed from their substrate, placed in ice chests with overlying water from the collection site, and transported within 12 h to the laboratory.
Once at the laboratory, zebra mussels were placed in flow-through tanks, supplied with well water, and acclimated to 12ºC. The length of the acclimation period depended on the water temperature during collection, but did not exceed 5ºC in a 24-h period. The mussels were allowed to attach to polyvinyl chloride (PVC) plates and held horizontally in PVC racks in the flow-through tanks. The diet of the stock culture of zebra mussels consisted of a mixture of both live and dried algae. The zebra mussels in the stock culture tanks were daily fed 10 L of live Ankistrodesmus, dried Chlorella, and a mixture of pond-cultured algae. The maximum length of time zebra mussels from a given collection were held in the laboratory and used for testing was 60 d.
Test type:
static
Water media type:
other: Well water
Limit test:
no
Total exposure duration:
48 h
Post exposure observation period:
48 hours in untreated water to assess latent effects.
Hardness:
146 mg/L as CaCO3 (range 136-156)
Test temperature:
17ºC (range 16.3–17.4)
pH:
8.0 (range 7.3–8.7)
Dissolved oxygen:
8.3 mg/L (range 6.0–11.2)
Conductivity:
260 mS/cm (range 212–298)
Nominal and measured concentrations:
4 exposure concentrations (0–50 mg/L) and one negative control
Details on test conditions:
TEST SYSTEM
- Test vessel: 3.8 L jar
- Material, size, headspace, fill volume: Glass, 3.8 L full volume
- Volume of solution: 2.5 L
- Renewal rate of test solution (frequency/flow rate): 1 L/min
- No. of organisms per vessel: 15
- No. of vessels per concentration (replicates): 2
- No. of vessels per control (replicates): 2
- Biomass loading rate: daily fed 10 L of live Ankistrodesmus, dried Chlorella, and a mixture of pond-cultured algae.

TEST MEDIUM / WATER PARAMETERS
- Source/preparation of dilution water: Well water.
- Alkalinity: 109 mg/L as CaCO3 (range 98–120)
- Conductivity: 260 mS/cm (range 212–298)

OTHER TEST CONDITIONS
- Adjustment of pH: no
- Photoperiod: 16-h light : 8-h dark photoperiod
Reference substance (positive control):
no
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
>= 50 mg/L
Basis for effect:
other: attachment of zebra mussels
Reported statistics and error estimates:
The results of tests assessing the ability of zebra mussels to reattach to a substrate were expressed as an effective concentration (EC) value. The EC50 and EC90 values were defined as the concentrations of chemical required to inhibit the reattachment of 50 and 90%, respectively, of the test organisms after the 48-h exposure to the test chemical and were calculated by Probit analysis. The primary criterion used in our initial evaluation of chemical efficacy was an EC50 value of ≤10
mg/L, but we considered all chemicals with EC50 values below 50 mg/L effective for preventing the attachment of zebra mussels.10 mg/L was chose as the evaluating criterion because this concentration would likely be realistic and achievable duringa control treatment in an industrial setting.
Validity criteria fulfilled:
not applicable
Conclusions:
The 48h-EC50 of the test item in zebra mussels based on attachment was found to be higher than 50 mg/L.
Executive summary:

Static toxicity tests on zebra mussels (Dreissena Polymorpha) was performed using the test item, according to standard methods for testing macroinvertebrates (American Society for Testing and Materials). Four nominal test item concentrations (ranging 0 to 50 mg/L) and a control were performed. The experimental unit for each test was a 3.8L jar, which contained 2.5 L of well water, and 15 zebra mussels were introduced in each jar. Two replicates were tested per concentration and for the control. After a 48-h exposure period to the test item and a 48-h postexposure period, zebra mussels were alive and rettached even at the maximum concentration (50 mg/L). Therefore, the 48h-EC50 of the test item in zebra mussels based on attachment was found to be higher than 50 mg/L.


 

Description of key information

Short-term toxicity to aquatic invertebrates: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component rutoside has an estimated LC50-48h of 3.13e+005 mg/L based on Phenols, Poly class for Daphnids.


Short-term toxicity to aquatic invertebrates: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component isoquercetin has an estimated LC50-48h of 33367.746 mg/L based on Vinyl/Allyl Ethers class for Daphnids.


Short-term toxicity to aquatic invertebrates: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component quercetin has an estimated LC50-48h of 0.935 mg/L based on Vinyl/Allyl Alcohols class for Daphnids.


Short-term toxicity to aquatic invertebrates: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The component kaempferol 3-O-β-rutinoside has an estimated LC50-48h of 24165.697 mg/L based on Vinyl/Allyl Ethers class for Daphnids.


Short-term toxicity to aquatic invertebrates: Supporting study. Static toxicity test performed according to standard methods for testing macroinvertebrates (American Society for Testing and Materials). The 48h-EC50 of the component rutoside in zebra mussels based on attachment was found to be higher than 50 mg/L.


Short-term toxicity to aquatic invertebrates: 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 LC50-48h for the test substance has been calculated to be 43.5 mg/L for daphnids, based on the worst-case class predictions for each component.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Dose descriptor:
EC50
Effect concentration:
43.5 mg/L

Additional information