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Diss Factsheets
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EC number: - | CAS number: -
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
- Justification for type of information:
- ECOSAR 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.
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, daphnid, 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.
Toxicity is predicted at pH 7, TOC < 2%, moderate water hardness (150 mg/L CaCO3) and for 100% active ingredient.
1. SOFTWARE
ECOSAR Version 1.11
2. MODEL (incl. version number)
ECOSAR Version 1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C[C@H](N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)N)C(O)=O)C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Decimal logarithm of the green algae 96h EC50 values in milimoles per liter (mmol/L)
- Unambiguous algorithm:
Log 96-h EC50 (mmol/L) = -0.6922 log Kow + 0.9253 (Neutral Organics)
Log 96-h EC50 (mmol/L) = -0.6214 (log Kow) – 0.7843 (Amides)
Log 96-h EC50 (mmol/L) = -0.7064 (log Kow) – 0.3109 (Aliphatic Amines)
The only descriptor used in the model is octanol-water partition coefficient, log Kow. Water solubility is relevant: if the EC50 exceeds the water solubility by 10x, no effects at saturation are predicted.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Neutral organics: N = 41 + 9 (number of compounds included + not included in regression equation), R² = 0.6782(coefficient of determination)
Amides: N = 8 + 4, R² = 0.2009
Aliphatic Amines: N = 35 + 11, R² = 0.7788
- Mechanistic Interpretation:
For acute effects caused by neutral organics, the mechanistic interpretation is related to the partitioning of the substance from water into the lipid phase of the organism (log Kow as mechanistically justified descriptor). This relationship is extrapolated to other classes of substances and to long term effects. In those cases it is assumed that basically log Kow remains a toxicity trigger and other specific or non-specific effects are included in the QSAR equation, determining the slope and the intercept.
5. APPLICABILITY DOMAIN
- Descriptor domain:
In principle, each ECOSAR model is applicable for substances belonging to the respective chemical class. The class of the substance is recognized by the program itself, based on the molecular structure. If no special class can be assigned, it is assumed that the compound belongs to the “neutral organics” class. It is however possible that the compound contains structural groups not represented in the training set (or represented there in less instances), so that the toxicity can be additionally influenced. These points should be taken into account while assessing the compliance with the applicability domain of the model.
Additionally, the applicability domain is estimated with respect to log Kow and molecular weight. For neutral organics, these are:
Maximum log Kow: 6.4, maximum MW: 1000 (Neutral Organics, Amides, and Aliphatic Amines). - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version:
ECOSAR Version 1.11
- Model description and Justification of QSAR prediction: see field 'Justification for type of information' - Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 207 000 mg/L
- Remarks on result:
- other: QSAR: resuls for ECOSAR class Aliphatic Amins - acid
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 39 557 mg/L
- Remarks on result:
- other: QSAR: result for ECOSAR class Amides - acid
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- 325 000 mg/L
- Remarks on result:
- other: QSAR: result for ECOSAR class Neutral Organic
- Key result
- Duration:
- 96 h
- Dose descriptor:
- EC50
- Effect conc.:
- > 100 mg/L
- Remarks on result:
- other: summarising QSAR result
- Conclusions:
- The predicted EC50 for all relevant classes is significantly > 100 mg/l
Reference
Description of key information
ErC10/50 (72 h) > 100 mg/L (nominal, OECD 201)
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.