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EC number: 221-518-5 | CAS number: 3130-19-6
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 13 April 2018
- 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
- Justification for type of information:
- SOFTWARE
EPI Suite Version 4.11
MODEL
ECOSAR Version 1.11.
SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCC(CC(O1)C1C2)C2)CCCCC(=O)OCC(CC(O3)C3C4)C4
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
-The structure-activity relationships (SARs) presented in this program are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured. Most SAR calculations in the ECOSAR Class Program are based upon the octanol/water partition coefficient (Kow). Various surfactant SAR calculations are based upon the average length of carbon chains or the number of ethoxylate units.
- SARs have been used by the U.S. Environmental Protection Agency since 1981 to predict the aquatic toxicity of new industrial chemicals in the absence of test data. The acute toxicity of a chemical to fish (both fresh and saltwater), water fleas (daphnids), and green algae has been the focus of the development of SARs, although for some chemical classes SARs are available for other effects (e.g, chronic toxicity and bioconcentration factor) and organisms (e.g., earthworms). SARs are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the estimated Kow into the regression equation and correcting the resultant value for the molecular weight of the compound.
- There are currently 130 chemical classes programmed into ECOSAR. For those 130 classes, there are a total of 440 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 SAR approaches and professional judgment. This standard profile typically contains 3 acute values, and 3 chronic values for fish, daphnia, and green algae. In an effort to complete a profile for each class, 173 endpoints have been estimated using alternative approaches such as acute-to-chronic ratios and substitute QSARs based on scientific judgment.
- ECOSAR estimates log Kow values using the US EPA's KOWWIN Program. Information about the KOWWIN Program its log Kow estimations are available in the on-line KOWWIN Help File.
- The ECOSAR Class Program is a computerised version of the ECOSAR analysis procedures as currently practiced by the Office of Pollution Prevention and Toxics (OPPT). It has been developed within the regulatory constraints of the Toxic Substances Control Act (TSCA). It is a pragmatic approach to SAR as opposed to a theoretical approach.
APPLICABILITY DOMAIN
The fish 96-h LC50 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 LC50 (mmol/L) = -0.5717 (log Kow) + 0.2768
The LC50 is in millimoles per liter (mM/L); N = 81 + 16; and the Coefficient of Determination (R2) = 0.786. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the ester.
Maximum Kow: 5.0
Maximum MW: 1000
Limitations: If the log Kow value 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.
The test material is therefore within the applicability domain. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May/July 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Molecular weight: 366.46
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 3.929 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: calculation
- Remarks on result:
- other: Calculated value excceds the water solubility of the test material (<2.0 mg/L).
- Sublethal observations / clinical signs:
--------------------------------------
ECOSAR v1.11 Class-specific Estimations
--------------------------------------
Epoxides, Poly
Esters
Predicted
ECOSAR Class Organism Duration End Pt mg/L (ppm)
=========================== ==================
Epoxides, Poly : Fish 14-day LC50 0.742
Epoxides, Poly : Daphnid 48-hr LC50 1.929
Epoxides, Poly : Fish ChV 0.022 !
Epoxides, Poly : Daphnid ChV 0.150 !
Esters : Fish 96-hr LC50 3.929 *
Esters : Daphnid 48-hr LC50 6.681 *
Esters : Green Algae 96-hr EC50 2.112
Esters : Fish ChV 0.199
Esters : Daphnid ChV 2.663 *
Esters : Green Algae ChV 0.996
Esters : Fish (SW) 96-hr LC50 5.328 *
Esters : Mysid 96-hr LC50 2.079
Esters : Fish (SW) ChV 1.071
Esters : Mysid (SW) ChV 3.341 *
Esters : Earthworm 14-day LC50 1186.515 *
=========================== ==================
Neutral Organic SAR : Fish 96-hr LC50 6.215 *
(Baseline Toxicity) : Daphnid 48-hr LC50 4.196 *
Green Algae 96-hr EC50 6.399 *
Fish ChV 0.745
Daphnid ChV 0.663
Green Algae ChV 2.465 *
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.
! = exclamation designates: The toxicity value was estimated through application of acute-to-chronic ratios
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The 96 hour LC50 was calculated to be 3.929 mg/L which exceeds the water solubility of the test material (<2.0 mg/L).
- Executive summary:
The LC50 of the test material to fish was calculated using ECOSAR Version 1.11.
The QSAR gives a predicted LC50 value of 3.929 mg/L which exceeds water solubility of the test material, therefore the test material is unlikely to reach the levels of solubility which would cause classification.
This has been observed in both daphnia and algae studies and therefore is anticipated to occur again in the fish study.
Reference
Description of key information
The LC50 of the test material to fish was calculated using ECOSAR Version 1.11.
The QSAR gives a predicted LC50 value of 3.929 mg/L which exceeds water solubility of the test material, therefore the test material is unlikely to reach the levels of solubility which would cause classification.
This has been observed in both daphnia and algae studies and therefore is anticipated to occur again in the fish study.
Key value for chemical safety assessment
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.
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