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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
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:
- 29 July 2022
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY
BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted was the ready biodegradability. - Principles of method if other than guideline:
- The READY BIODEGRADABILITY was determined using the following QSPR models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 using VEGA v1.2.0
· RBiodeg model using OPERA v2.8
For all of these models, SMILES has been used as input to predict the ready biodegradability.
The respective modeling methodology of these QSPR models is described within the QMRF documentation (KREATiS, 2022a, 2022b, 2022c). Only predictions within the applicability domain of the models have been considered for this study. The ready biodegradability estimated by BIOWIN is predicted according to two models:
· BIOWIN 3, where the predicted endpoint is the time required for "complete" ultimate biodegradation; and
· BIOWIN 5, where the predicted endpoint is the probability that a compound is readily degradable.
If the BIOWIN 3 result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the BIOWIN 5 probability is
greater than or equal to 0.5, then the prediction is YES (i.e. readily biodegradable). If this condition is not satisfied,
the prediction is NO (i.e. not readily biodegradable). This method is based on the application of Bayesian analysis to ready biodegradation data for U.S. Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD 301 (OECD, 1992) test methods plus OECD 310 (OECD, 2014). - GLP compliance:
- no
- Specific details on test material used for the study:
- The smallest and largest specific constituents of the UVCB were selected for the study.
SR 164:1 smallest constituent Oc1c(CCCCCCC)cc2ccccc2c1N=Nc(cc3CC)ccc3N=Nc4ccccc4
SR 164:1 biggest constituent Oc1c(CCCCCCCC)cc2ccccc2c1N=Nc(cc3C)c(C)cc3N=Nc4c(C)cc(C)cc4 - Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Not readily biodegradable
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The READY BIODEGRADABILITY was determined using the following models: · BIOWIN v4.10 from EPI Suite™ v4.11 · Ready Biodegradability model v1.0.10 from VEGA v1.2.0 · RBiodeg model from OPERA v2.8 Both smallest and largest constituents were predicted to be not ready biodegradable
- Conclusions:
- Quantitative Structure-Property Relationship (QSPR) models were used to calculate the READY
BIODEGRADABILITY of the constituents of the test item. Only predictions within the applicability domain of the models have been considered for this study. - Executive summary:
Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under
experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted was the ready biodegradability.
Methods. The READY BIODEGRADABILITY was determined using the following models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 from VEGA v1.2.0
· RBiodeg model from OPERA v2.8
For all of these models, the constituents of the test item have been verified to be, at least partially, within the applicability domain.
Results. The results below are the predicted biodegradability features :Constituents
BIOWIN
VEGA
OPERA
SR 164:1 smallest constituent
No ready biodegradable
No ready biodegradable
No ready biodegradable
SR 164:1 biggest constituent
No ready biodegradable
No ready biodegradable
No ready biodegradable
Reference
Description of key information
Quantitative Structure-Property Relationship (QSPR) models were used to predict the READY BIODEGRADIBILITY of the constituents of the test item. These QSPR models have been validated as Quantitative Structure-Analysis Relationship (QSAR) model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predict the endpoint value which would be expected when testing the substance under
experimental conditions in a laboratory following the Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 301, "Ready Biodegradability” (OECD, 1992). The criterion predicted
was the ready biodegradability.
Methods. The READY BIODEGRADABILITY was determined using the following models:
· BIOWIN v4.10 from EPI Suite™ v4.11
· Ready Biodegradability model v1.0.10 from VEGA v1.2.0
· RBiodeg model from OPERA v2.8
For all of these models, the constituents of the test item have been verified to be, at least partially, within the
applicability domain.
Results. The results below are the predicted biodegradability features :
Constituents | BIOWIN | VEGA | OPERA |
SR 164:1 smallest constituent | No ready biodegradable | No ready biodegradable | No ready biodegradable |
SR 164:1 biggest constituent | No ready biodegradable | No ready biodegradable | No ready biodegradable |
Key value for chemical safety assessment
- Biodegradation in water:
- not biodegradable
- Type of water:
- other: QSAR
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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