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EC number: 451-230-7 | 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
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Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019
- 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:
- 1. SOFTWARE
Software Package: iSafeRat® HA-QSAR toolbox v2.4,
Contact KREATIS
Dr. Paul Thomas
KREATiS SAS
23, rue du Creuzat
38080 L’ISLE D’ABEAU
FRANCE
2. MODEL (incl. version number)
iSafeRat® HA-QSAR toolbox v2.4 – Daphnia Sp. (48-hour EC50); including the following specific sub-models:
(i) non-polar narcosis (MechoA 1.1)
01 February 2014 (model development); 30 November 2017 (current model version)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attached: ‘Prediction of acute toxicity of (2RS)-2-ethyl-4,4-dimethyl-1-cyclohexanone to Daphnia Sp. (48-hour EC50)’ version 1.0; dated 12 November 2019.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Full details of the method are provided in the attached QMRF named 'iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints’ version 1.8; 30 November 2017.
5. APPLICABILITY DOMAIN
See ‘any other information on results incl. tables’.
See attached See attached: ‘Prediction of acute toxicity of (2RS)-2-ethyl-4,4-dimethyl-1-cyclohexanone to Daphnia Sp. (48-hour EC50)’ version 1.0; dated 12 November 2019.
6. ADEQUACY OF THE RESULT
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically when combined with further information such as physico-chemistry and environmental fate testing and modelling. - Guideline:
- other: REACH Guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- 1. iSafeRat® HA-QSAR toolbox v2.4 – Daphnia Sp. 48h EC50 ; including the following specific sub-models:
(i) non-polar narcosis (MechoA 1.1)
2. Aquatic Toxicity Assessment using the Additivity Approach or based on a constituent and worst-case approach
3. Assessment of Degradability for the purpose of Classification and Labelling - Specific details on test material used for the study:
- Detailed information on the 'test material identity' is provided in the attached QSAR Prediction Reporting Format (QPRF) document including information on individual constituents.
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 20 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: 95% Confidence Interval: 18 - 22 mg/L
- Validity criteria fulfilled:
- yes
- Conclusions:
- The results are adequate for the for the regulatory purpose.
- Executive summary:
iSafeRat® HA-QSAR toolbox v2.4 – Daphnia Sp. 48h EC50 ; including the following specific sub-models:
(i) non-polar narcosis (MechoA 1.1)
Endpoint values: Daphnia Sp. 48-hr EC50: 20 (C.I. 18 - 22) mg/L
Adequacy of the QSAR:
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. The predictions do not indicate extreme acute toxicities relevant for classification and labelling. The assessment indicates that the prediction is suitable for the regulatory conclusion in accordance with the tonnage driven information requirements.
Reference
1. Defined Endpoint:
QMRF 3. Ecotoxic effects
QMRF 3.1. Short-term toxicity to Daphnia (immobilisation)
Reference to type of model used and description of results:
iSafeRat® HA-QSAR toolbox v2.4 –Daphnia Sp. 48h EC50 ; including the following specific sub-models:
(i) non-polar narcosis (MechoA 1.1)
01 February 2014 (model development); 30 November 2017 (current model version)
2. Description of results and assessment of reliability of the prediction:
See attachment QPRF: ‘Prediction of acute toxicity of (2RS)-2-ethyl-4,4-dimethyl-1-cyclohexanone to Daphnia Sp. (48-hour EC50)’ version 1.0; dated 12 November 2019.
Results:
(2RS,4SR)-2-methyl-4-propyl-1,3-oxathiane: 48-h EC50 = 20 (C.I. 18 – 22) mg/L
Inputs Used for Test Item: All modelling was based on input of SMILES notation for each constituent of the test item and the process relied on modelled or measured values for Kow and water solubility to define each constituent prediction. This approach is in line with the attached QMRF named ‘iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints’ version 1.8; 30 November 2017, and ECHA Guidance on Information Requirements and Chemical Safety Assessment Chapter R7.b for hazard assessment of substances and complex mixtures.
For the purpose of concluding on classification and labelling for this substance either (i) the additivity formula from Annex I, Section 4.1.3.5.2 of CLP Regulation (EC) 1272/2008 is applied or (ii) a worst case application of 48-h EC50 effect levels is applied to known components of the substance. As applicable.
Substance rapidly degradable: No.
Log Kow: < 4.0 and BCF < 500 L/kg wet-wt (in silico models such as BCFBAF v3.01, US EPA and/or other models).
Assessment of the substance within the applicability domain as documented within the corresponding QMRF named ‘iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints’ version 1.8; 30 November 2017 – section 5; indicates the substance:
(i) Falls within the Log Kow and Water Solubilities domains: (log WSOL (mol/L) -4.63 to 0.87)
(ii) Falls within the structural fragment domain
(iii) Falls within the mechanistic domain of MechoA 1.1
3. Uncertainty of the prediction and mechanistic domain:
An external validation set is available for the chemical class used in this prediction however is not publicly available. Interested parties are invited to contact the model author. The QMRF has been peer reviewed by Joint Research Centre, ISPRA, Italy.
Full details on the training set, internal and external validations, as applicable are included in the attached QMRF named ‘iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints’ version 1.8; 30 November 2017. Interested parties are invited to contact the model author.
Uncertainty in the prediction relates to:
Statistical characteristics are provided (i) for the prediction: in the attached QPRF and (ii) for the model: in the attached QMRF, respectively.
Description of key information
QSAR: 48h-EC50 (invertebrates) = 20 (C.I. 18 - 22) mg/L, iSafeRat® HA-QSAR toolbox v2.4, KREATIS SAS, 2019
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 20 mg/L
Additional information
Key data : QSAR, iSafeRat® HA-QSAR toolbox v2.4, KREATIS SAS, 2019
iSafeRat® HA-QSAR toolbox v2.4 – Daphnia Sp. 48h EC50 ; including the following specific sub-models:
(i) non-polar narcosis (MechoA 1.1)
Endpoint values: Daphnia Sp. 48-hr EC50: 20 (C.I. 18 - 22) mg/L
Adequacy of the QSAR:
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. The predictions do not indicate extreme acute toxicities relevant for classification and labelling. The assessment indicates that the prediction is suitable for the regulatory conclusion in accordance with the tonnage driven information requirements.
References for further information:
1. QMRF Title: ‘iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints’ version 1.8; 30 November 2017
2. QPRF Title: ‘Prediction of acute toxicity of (2RS)-2-ethyl-4,4-dimethyl-1-cyclohexanone to Daphnia Sp. (48-hour EC50)’ version 1.0; dated 12 November 2019
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.
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