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Diss Factsheets
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EC number: 208-385-9 | CAS number: 526-18-1
- 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 aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
VEGA (version 1.1.3)
2. MODEL (incl. version number)
Daphnia Magna LC50 48h (DEMETRA)l version 1.0.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(Nc1ccc(O)cc1)c2ccccc2(O)
For SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL, APPLICABILITY DOMAIN and ADEQUACY OF THE RESULT please see the attached document "Fish Toxicity classification Model version 1.0.2" in the field "Attached justification" where the QMRF is explained. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- The model is a QSAR model for acute toxicity for Water Flea (Daphnia Magna), as implemented in the Demetra project and documented in: E. Benfenati (Editor) “Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes” Elsevier, 2007. The model is a hybrid model base on multiple linear regressions, using on 16 molecular descriptors.
- Test organisms (species):
- Daphnia magna
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Remarks:
- Predicted
- Effect conc.:
- 116.13 mg/L
- Nominal / measured:
- nominal
- Remarks on result:
- other: the result may be not reliable
- Reported statistics and error estimates:
- Global AD Index = 0.65
Similar molecules with known experimental value (Similarity index = 0.829)
Accuracy of prediction for similar molecules (Accuracy index = 1.953)
Concordance for similar molecules (Concordance index = 2.891)
Maximum error of prediction among similar molecules (Max. error index = 3.22)
It is considered important that descriptors for this compound have values inside the descriptor range of the compounds of the training set and that all atom centered fragment of the compound have been found in the compounds of the training - Conclusions:
- Prediction is 116.13 mg/L, but the result may be not reliable. A check of the information given in the following section should be done, paying particular attention to the following issues:
- accuracy of prediction for similar molecules found in the training set is not adequate
- similar molecules found in the training set have experimental values that disagree with the predicted value
- the maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability
Reference
Description of key information
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 116.13 mg/L
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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