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EC number: 253-391-7 | CAS number: 37203-76-2
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
- Study period:
- 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data based on calculations using EPI Suite v4.10 (KOCWIN (Molecular Connectivity Method; worst case)/ ECOSAR Program v1.00. ECOSAR is a known and reliable calculation tool for this endpoint
1. SOFTWARE
ECOSAR, U.S. Environmental Protection Agency. Feb. 2009
2. MODEL (incl. version number)
ECOSAR v 1.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCOP(=O)(O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
SAR NEUTRAL ORGANICS 07/20/2006
GREEN ALGAE 96-h EC50
ESTIMATED TOXICITY:
The green algae 96-h EC50 values used to develop this SAR were measured and the octanol water partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is:
Log 96-h EC50 (mmol/L) = -0.6271 log Kow + 0.5687
The EC50 is in millimoles per liter (mM/L); N = 51 + 11; and the Coefficient of Determination (R2) = 0.5956. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound.
Maximum Kow:
6.4
Maximum MW: 1000
Application:
Solvents, non-reactive, non-ionizable neutral organic compounds
1. Alcohols
2. Acetals
3. Ketones
4. Ethers
5. Alkyl halides
6. Aryl halides
7. Aromatic hydrocarbons
8. Halogenated aromatic hydrocarbons
9. Halogenated aliphatic hydrocarbons
10. Sulfides and di-sulfides
Limitations:
If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water solubility by 10X, no effects at saturation are predicted.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- QSAR green algae 96-h LC50
- Author:
- EPI-Suite
- Year:
- 2 019
- Bibliographic source:
- Environmental Protection Agency, EPI-Suite, ECOSAR™
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- accepted QSAR model
- GLP compliance:
- no
Test material
- Reference substance name:
- Ethyl dihydrogen phosphate
- EC Number:
- 216-603-9
- EC Name:
- Ethyl dihydrogen phosphate
- Cas Number:
- 1623-14-9
- Molecular formula:
- C2H7O4P
- IUPAC Name:
- Phosphoric acid,monoethyl ester
- Test material form:
- liquid
Constituent 1
Sampling and analysis
- Analytical monitoring:
- not required
Test solutions
- Vehicle:
- no
Test organisms
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Study design
- Test type:
- other: not applicable
- Water media type:
- other: not applicable
- Limit test:
- no
- Total exposure duration:
- 96 h
- Remarks on exposure duration:
- not applicable
- Post exposure observation period:
- not applicable
Test conditions
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- Salinity:
- not applicable
- Conductivity:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Details on test conditions:
- not applicable
- Reference substance (positive control):
- not required
Results and discussion
Effect concentrations
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 644 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
Any other information on results incl. tables
SMILES : CCOP(=O)(O)O
CHEM :
CAS Num:
ChemID1:
ChemID2:
ChemID3:
MOL FOR: C2 H7 O4 P1
MOL WT : 126.05
Log Kow: -0.22 (KowWin estimate)
Melt Pt:
Wat Sol: 1.476E+005 mg/L (WskowWin estimate)
ECOSAR v1.00 Class(es) Found
------------------------------
Neutral Organics
Predicted
ECOSAR Class Organism Duration End Pt mg/L (ppm)
=========================== ================== ======== ====== ==========
Neutral Organics : Fish 96-hr LC50 8773.951
Neutral Organics : Fish 14-day LC50 8559.263
Neutral Organics : Daphnid 48-hr LC50 3562.032
Neutral Organics : Green Algae 96-hr EC50 644.016
Neutral Organics : Fish 30-day ChV 787.616
Neutral Organics : Daphnid ChV 290.386
Neutral Organics : Green Algae ChV 169.892
Neutral Organics : Fish (SW) 96-hr LC50 14442.564
Neutral Organics : Mysid Shrimp 96-hr LC50 42715.715
Neutral Organics : Fish (SW) ChV 356.213
Neutral Organics : Mysid Shrimp (SW) ChV 7134.264
Neutral Organics : Earthworm 14-day LC50 372.594
Note: * = asterisk designates: Chemical may not be soluble
enough to measure this predicted effect.
Neutral Organics:
----------------
For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater
than 5.0, or if the compound is solid and the LC50 exceeds the water
solubility by 10X, no effects at saturation are predicted.
For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater
than 6.0, or if the compound is solid and the LC50 exceeds the water
solubility by 10X, no effects at saturation are predicted.
For Green Algae Acute Toxicity Values: If the log Kow of the chemical is
greater than 6.4, or if the compound is solid and the EC50 exceeds the water
solubility by 10X, no effects at saturation are predicted for these endpoints.
For All Chronic Toxicity Values: If the log Kow of the chemical is greater
than 8.0, or if the compound is solid and the ChV exceeds the water solubility
by 10X, no effects at saturation are predicted for these endpoints.
ECOSAR v1.00 SAR Limitations:
----------------------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
Maximum LogKow: 8.0 (ChV)
Maximum Mol Wt: 1000
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The green algae 96-h LC50 value of phosphoric acid, ethylester was calculated by a reliable QSAR model. The 96-h LC50 value is: 644 mg/l.
- Executive summary:
The green algae 96-h LC50 value of phosphoric acid, ethylester was calculated by a reliable QSAR model. The 96-h LC50 value is: 644 mg/l.
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