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Diss Factsheets
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EC number: 279-255-7 | CAS number: 79770-29-9
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 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:
- BIOWIN 4 was used to predict the biodegradability of the substance1. SOFTWARE
EPI Suite v. 4.11
2. MODEL (incl. version number)
BIOWIN 4.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
: c1cc2cc(S(=O)(=O)O)ccc2cc1N=Nc3c(S(=O)(=O)ON(CCO)(CCO)(CCO)H)cc4cc(cc
c4c3O)NC(=O)Nc5cc6cc(S(=O)(=O)O)c(c(O)c6cc5)N=Nc7cc8ccc(S(=O)(=O)O)cc
8cc7
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
BIOWIN is a valid and accepted tool for predicting biodegradation. Bibliography available at: Howard, P.H., Hueber, A.E., Boethling, R.S. 1987. Biodegradation data evaluation for structure/biodegradability relations. Environ. Toxicol. Chem. 6:1-10.
Howard, P.H., Boethling, R.S., Stiteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A., Larosche, M.E. 1992. Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data. Environ. Toxicol. Chem. 11:593-603.
Howard, P.H. and M. Neal. 1992. Dictionary of Chemical Names and Synonyms. Lewis Publishers, Chelsea, MI (ISBN 0-87371-396-6)
- Defined endpoint: ready biodegradability
- Unambiguous algorithm: N/A
- Defined domain of applicability:
"Two independent training sets were used to develop four mathematical models for predicting aerobic biodegradability from chemical structure. All four of the models are based on multiple regressions against counts of 36 preselected chemical substructures plus molecular weight. Two of the models, based on linear and nonlinear regressions, calculate the probability of rapid biodegradation and can be used to classify compounds as rapidly or not rapidly biodegradable. The training set for these models consisted of qualitative summary evaluations of all available experimental data on biodegradability for 295 compounds. The other two models allow semi-quantitative prediction of primary and ultimate biodegradation rates using multiple linear regression. The training set for these models consisted of estimates of primary and ultimate biodegradation rates for 200 compounds, gathered in a survey of 17 biodegradation experts. The two probability models correctly classified 90% of the compounds in their training set, whereas the two survey models calculated biodegradation rates for the survey compounds with R2 = 0.7. These four models are intended for use in chemical screening and in setting priorities for further review.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation: See appendixes D-H of BIOWIN model (EPI Suite)
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment] - Principles of method if other than guideline:
- BIOWIN model
- GLP compliance:
- no
- Specific details on test material used for the study:
- Prediction is done on the main molecule
- Oxygen conditions:
- not specified
- Inoculum or test system:
- natural water: freshwater
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The substance is predicted to be 'not readily biodegradable' by the BIOWIN model.
Reference
Description of key information
Prediction using BIOWIN model.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
- Type of water:
- freshwater
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.