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EC number: 218-827-2 | CAS number: 2244-16-8
- 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

Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one- Common name: d-Carvone- Molecular formula: C10H14O- Molecular weight: 150.22 g/mol- Smiles notation: C1[C@H](CC=C(C1=O)C)C(C)=C- InChl: 1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1- Substance type: Organic- Physical state: Colorless to pale-yellow liquid
- Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 201.961 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Growth
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organisms was predicted (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8). IGC50 Growth value was estimated to be 201.961 mg/l for Tetrahymena pyriformis for 48 hrs duration. It was concluded that (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8) was likely to be not toxic to micro-organisms.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organisms was predicted (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8). IGC50 Growth value was estimated to be 201.961 mg/l for Tetrahymena pyriformis for 48 hrs duration. It was concluded that (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8) was likely to be not toxic to micro-organisms.
Reference
The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a" or "b" or "c" ) and ("d" and ( not "e") ) ) and "f" ) and ("g" and ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and "m" ) and "n" ) and "o" ) and ("p" and "q" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Carbonyl, aliphatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Olefinic carbon [=CH2] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Allyl OR Cycloalkene OR Cycloketone OR Overlapping groups by Organic Functional groups (nested) ONLY
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Alkene OR Allyl OR Cycloalkene OR Cycloketone by Organic Functional groups ONLY
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes by DNA binding by OASIS v.1.3
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Acrylamides by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as -C=CH [alkenyl hydrogen] AND -CH - [cyclic] AND -CH2- [cyclic] AND Ketone [-C-C(=O)-C-] AND Methyl [-CH3] by Bioaccumulation - metabolism alerts
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as -CH- [linear] by Bioaccumulation - metabolism alerts
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Cycloalkene AND Cycloketone by Organic Functional groups ONLY
Domain logical expression index: "n"
Similarity boundary:Target: CC(=C)C1CC=C(C)C(=O)C1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "o"
Similarity boundary:Target: CC(=C)C1CC=C(C)C(=O)C1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.1
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.68
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organisms was predicted (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8). IGC50 Growth value was estimated to be 201.961 mg/l for Tetrahymena pyriformis for 48 hrs duration. It was concluded that (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8) was likely to be not toxic to micro-organisms.
Key value for chemical safety assessment
- EC50 for microorganisms:
- 201.961 mg/L
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8) towards microrganisms is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organisms was predicted (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8). IGC50 Growth value was estimated to be 201.961 mg/l for Tetrahymena pyriformis for 48 hrs duration. It was concluded that (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS: 2244-16-8) was likely to be not toxic to micro-organisms.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across Isophorone (CAS: 78 -59 -1) from the publication Science of The Total Environment 1985, suggests that the Toxicity to microorganisms test was carried out of 1,1,3-Trimethyl-3-cyclohexene-5-one for 24 H on Tetrahymena pyriformis uncder static condition to study the effects. Decreasing trend of population growth rate was measured during the test.
Effective concentration EC50 to 50% of Tetrahymena pyriformis when exposed to 1,1,3-Trimethyl-3-cyclohexene-5-one for 24 hr is 420 mg/L. It can be concluded from the value that the 1,1,3-Trimethyl-3-cyclohexene-5-one is not toxic to the microorgnaisms.
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