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EC number: 605-150-6 | CAS number: 15848-49-4
- 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
Endpoint summary
Administrative data
Description of key information
Acute Oral Toxicity: LD50 = 2510 mg/kg bw
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The QSAR analysis has been performed according to the REACh Guidance on QSARs R.6, May/July 2008.
- Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- OECD Q(S)AR Toolbox prediction
- GLP compliance:
- not specified
- Test type:
- other: QSAR prediction
- Limit test:
- no
- Species:
- other: Rat;Mouse;rat, Wistar (SPF);rabbit
- Strain:
- other: Sprague-Dawley;New Zealand White;Wistar
- Route of administration:
- oral: gavage
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 510 mg/kg bw
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- Based on the predicted oral LD50 of 2510 mg/kg bw, the substance is not classified (NC) according to the criteria of the Directive 67/548/EEC or EU CLP Regulation (EC) 1272/2008 for acute lethality.
- Executive summary:
The categorization for the grouping of analogues has been based on Functional Groups similarity, and only molecules contanining allyl, carboxylic acid ester and cycloalkene feature were included.
After applying a trend analysis of the analogues, the categorization is refined by Cramer class category. The only chemicals removed being of lower toxicity class, this refinement is considered conservative.
In order to follow a worst case approach, the clear outliers to the curve are then manually discarded, which increases the slope.
Those refinements do not, however, have any dramatic impact on the predicted LD50, which always stays above 2500mg/kg bw.
Any attempt of further refinement (by test conditions or other profilers) of the category only leads to an increase of the value of the LD50.
Based on the predicted oral LD50 of 2510 mg/kg bw, the substance is not classified (NC) according to the criteria of the Directive 67/548/EEC or EU CLP Regulation (EC) 1272/2008 for acute lethality.
Reference
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Linear approximation
Model equation:
LD50 = -424 (±1429) +962 (±363) * log Kow, mg/kg bw
Domain logical expression:Result: In Domain
(("a" and "b" ) and ("c" and "d" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Allyl AND Carboxylic acid ester AND Cycloalkene by Organic functional groups
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= -1.09
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 6.43
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 510 mg/kg bw
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute Oral Toxicity:
No experimental study on Sultanene is available, but a Q(S)AR study has been performed to calculate the oral LD50 of Sultanene based on experimental data available on analogue molecules, using an OECD QSAR Toolbox trend analysis.
Category definition:
The categorization for the grouping of analogues has been based on Functional Groups similarity, and only molecules contanining allyl, carboxylic acid ester AND cycloalkene features were included.
After applying a trend analysis of the analogues, the categorization is refined by Cramer class category. The only chemicals removed being of lower toxicity class, this refinement is considered conservative.
In order to follow a worst case approach, the clear outliers to the curve are then manually discarded, which increases the slope.
Those refinements do not, however, have any dramatic impact on the predicted LD50, which always stays above 2500mg/kg bw.
Any attempt of further refinement (by test conditions or other profilers) of the category only leads to an increase of the value of the LD50.
Thus, in order to stay conservative we validate the worst case prediction of LD50 oral rodent = 2510 mg/kg bw.
Further not reported arguments:
In a separate QSAR analysis, it has been tried to take into account the metabolism of Sultanene, seeing that the endpoint Acute Oral Toxicity is based on a systemic response and bound to create metabolites.
Using the Rat liver S9 simulator of the OECD Toolbox that is recognised to mimic in vivo metabolisation, we generated 4 metabolites of Sultanene:
- cyclopent-1-ene-1-acetic acid (CAS: 21622-08-2; SMILES: C1(CC(=O)OCC)=CCCC1 )
- ethanol (CAS: 64-17-5; SMILES: C(C)O )
- ethanal (CAS: 75-07-0; SMILES: C(C)=O )
- acetic acid (CAS: 64-19-7; SMILES: C(C)(=O)O )
All metabolites are expected to show less toxicity than Sultanene itself, as they are classified Cramer class I, instead of Cramer class III. It is then reasonable to believe that any Sultanene reaching the blood stream, will undergo a detoxification process by oxidative metabolism.
The categorization strategy followed the one described above, but included the profiler categories of both Sultanene and its metabolites.
The category is based on analogues containing at least one of the functional groups: Acetoxy, Alcohol, Aldehyde, Allyl, Carboxylic acid or Cycloalkene. This category beeing a wide one, 1939 analogues were found.
A first refinement by Cramer class, discarding the class II analogues, did not help lower down the amount of candidate analogues significantly enough.
No other criteria was found to refine the category, seeing that none of them put in light clear outliers or changed significantly the value of the predicted LD50.
Even though the build category of analogues was wide, a clear LD50-Log Kow tendency curve is shown by the experimental data on analogues. All species tested seemed to have the same sensitivity according to the LogKow of the analogues and showed the same repartition of data points on the curve.
The predicted LD50 oral was 3810 mg/kg bw, which confirm our hypothesis of a detoxification of Sultanene via metabolism.
Unfortunately, the OECD Toolbox program was not able to generate a full report of this analysis, seeing the too many analogues and data points it was based on. Thus, no Endpoint Study Summary was included here, but only this brief summary.
Still, this argument confort us in the assumption of following a very conservative approach by validating the earlier prediction of 2510 mg/kg bw.
Overall Conclusion:
Following intensive analysis of Sultanene via the OECD Q(S)AR Toolbox, it has been assumed safe and conservative to assign the predicted value of LD50 oral rodent = 2510 mg/kg bw.
Justification for selection of acute toxicity – oral endpoint
The QSAR prediction is adequate and considered to be reliable enough to give an accurate estimation of the acute oral toxicity potential of Sultanene.
Justification for classification or non-classification
Based on the predicted oral LD50 of 2510 mg/kg bw, the substance is not classified (NC) according to the criteria of the Directive 67/548/EEC or EU CLP Regulation (EC) 1272/2008 for acute lethality.
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