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EC number: 226-024-3 | CAS number: 5223-06-3
Toxicity to aquatic algae and cyanobacteria
Administrative data
- 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:
- other: Scientifically acceptable calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software application
- Title:
- ECOSAR (ECOlogical Structure Activity Relationship) Class Programm fpr Microsoft Windows , U. S. Environmental Protection Agency ; ECOSAR™ Version 1.11 [2012]
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 013
- Bibliographic source:
- http://www.epa.gov/oppt/newchems/tools/21ecosar.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The estimation for short-term toxicity to green algae of the test material was performed with US-EPA software ECOSAR v1.11. ECOSAR is currently programmed to identify over 120 chemical classes. For those classes, there are a more than 600 QSARs based on publicly available experimental data and confidential studies collected under the EPA New Chemicals Program. For each class, a standard EPA New Chemicals Program aquatic toxicity profile will be created using available QSARs and/or alternate QSAR approaches and professional judgment.
- GLP compliance:
- no
- Remarks:
- (not applicable)
Test material
- Reference substance name:
- 5-ethylpyridine-2-ethanol
- EC Number:
- 226-024-3
- EC Name:
- 5-ethylpyridine-2-ethanol
- Cas Number:
- 5223-06-3
- Molecular formula:
- C9H13NO
- IUPAC Name:
- 2-(5-ethylpyridin-2-yl)ethan-1-ol
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
- SMILES : n1c(CCO)ccc(CC)c1
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Not applicable
Sampling and analysis
- Analytical monitoring:
- not required
- Details on sampling:
- Not applicable
Test solutions
- Details on test solutions:
- Not applicable
Test organisms
- Test organisms (species):
- other: Green algae, not further specified
- Details on test organisms:
- No details available
Study design
- Test type:
- other: QSAR estimation
- Water media type:
- not specified
- Total exposure duration:
- 96 h
- Post exposure observation period:
- Not applicable
Test conditions
- Hardness:
- No details available
- Test temperature:
- No details available
- pH:
- No details available
- Dissolved oxygen:
- No details available
- Salinity:
- No details available
- Nominal and measured concentrations:
- No details available
- Details on test conditions:
- No details available
- Reference substance (positive control):
- not required
- Remarks:
- (not applicable)
Results and discussion
Effect concentrationsopen allclose all
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 133.162 mg/L
- Remarks on result:
- other: calculated value ECOSAR Class : Neutral Organics
- Dose descriptor:
- other: ChV
- Effect conc.:
- 30.929 mg/L
- Remarks on result:
- other: calculated value ECOSAR Class : Neutral Organics
- Details on results:
- No details available
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- Not applicable
Any other information on results incl. tables
ECOSAR Version 1.11 Results Page
SMILES : n1c(CCO)ccc(CC)c1
CHEM : 2-(5-ethylpyridin-2-yl)ethanol ; EPE
CAS Num: 005223-06-3
ChemID1:
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
Log Kow: 1.416 (EPISuite Kowwin v1.68 Estimate)
Log Kow: (User Entered)
Log Kow: (PhysProp DB exp value - for comparison only)
Melt Pt: (User Entered for Wat Sol estimate)
Melt Pt: (deg C, PhysProp DB exp value for Wat Sol estimate)
Wat Sol: 2.986E+005 (mg/L, EPISuite WSKowwin v1.43 Estimate)
Wat Sol: (User Entered)
Wat Sol: (PhysProp DB exp value)
--------------------------------------
Values used to Generate ECOSAR Profile
--------------------------------------
Log Kow: 1.416 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 2.986E+005 (mg/L, EPISuite WSKowwin v1.43 Estimate)
------------------------------------------------
Available Measured Data from ECOSAR Training Set
------------------------------------------------
No Data Available
--------------------------------------
ECOSAR v1.1 Class-specific Estimations
--------------------------------------
Neutral Organics
Predicted
ECOSAR Class Organism Duration End Pt mg/L (ppm)
=========================== ================== ======== ====== ==========
Neutral Organics : Fish 96-hr LC50 415.166
Neutral Organics : Daphnid 48-hr LC50 223.369
Neutral Organics : Green Algae 96-hr EC50 133.162
Neutral Organics : Fish ChV 38.082
Neutral Organics : Daphnid ChV 18.750
Neutral Organics : Green Algae ChV 30.929
Neutral Organics : Fish (SW) 96-hr LC50 520.841
Neutral Organics : Mysid 96-hr LC50 574.739
Neutral Organics : Fish (SW) ChV 39.588
Neutral Organics : Mysid (SW) ChV 59.056
Neutral Organics : Earthworm 14-day LC50 302.197
Note: * = asterisk designates: Chemical may not be soluble enough to
measure this predicted effect. If the effect level exceeds the
water solubility by 10X, typically no effects at saturation (NES)
are reported.
------------------------------
Class Specific LogKow Cut-Offs
------------------------------
If the log Kow of the chemical is greater than the endpoint specific cut-offs
presented below, then no effects at saturation are expected for those endpoints.
Neutral Organics:
----------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Earthworm LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
Maximum LogKow: 8.0 (ChV)
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- (Scientifically accepted calculation method.)
- Conclusions:
- The study report describes a scientifically accepted calculation method for the prediction of short-term toxicity to green algae using the US-EPA software ECOSAR v1.11.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for short-term toxicity to green algae of the test substance was determined by the computer program ECOSAR v1.11 by US-EPA .ECOSAR is currently programmed to identify over 120 chemical classes. For those classes, there are a more than 600 QSARs based on publicly available experimental data and confidential studies collected under the EPA New Chemicals Program. For each class, a standard EPA New Chemicals Program aquatic toxicity profile will be created using available QSARs and/or alternate QSAR approaches and professional judgment.
The prediction for ECOSAR Class Neutral Organics resulting in a value for green algae EC50(96h) of 133.162 mg/L and ChV of 30.929 mg/L .
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