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EC number: 203-344-1 | CAS number: 105-90-8
- 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
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:
- 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 3.4 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.4.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate
- Common name: Geranyl propionate
- Molecular formula: C13H22O2
- Molecular weight: 210. 3148 g/mol
- Smiles notation: CCC(=O)OC\C=C(/C)\CCC=C(C)C
- InChl: 1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 14.7 ° dH
- Test temperature:
- 19.8 to 20.3 °C
- pH:
- 7.6 to 7.8
- Dissolved oxygen:
- 7.4 to 9.3 mg/L
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 2.173 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- mobility
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
and "b" and "c" and "d" )
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and "l" )
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a
sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Carboxylic acid ester AND
Overlapping groups AND Terpenes by Organic Functional groups (nested)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon by Organic Functional groups (nested)
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Carboxylic acid ester AND
Overlapping groups AND Terpenes by Organic Functional groups (nested)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aniline by Organic Functional
groups (nested)
Domain
logical expression index: "j"
Similarity
boundary:Target:
CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Similarity
boundary:Target:
CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Water Solubility which is >= 1.65
mg/L
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Water Solubility which is <= 136
mg/L
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 2.17 mg/L
Additional information
Short term toxicity to aquatic invertebrates:
Various predicted data for the target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor were reviewed for the toxicity on the invertebrates end point which are summarized as below:
In a prediction done by SSS (2017), using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8). Based on the immobility of test organism the EC50 value was estimated to be 2.17 mg/l when (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value, chemical was consider as toxic and classified as aquatic chronic 2. But as the chemical was readily biodegradable in water so that it is concluded as nontoxic and not classified as per the CLP classification criteria.
Similarly in a supporting weight of evidence study from authoritative database HSDB, ECOTOX 2017, for read across chemical (138-22-7), Determination of short term toxicity of butyl 2-hydroxypropanoate on the growth of daphnia magna for 48 hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical butyl 2-hydroxypropanoate, the EC50 was 320 mg/l.(95% confidence interval of 320000-399000 ug. Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
In the third weight of evidence study for the RA chemical (97-64-3) HSDB, ECOTOX toxicity was studied. Determination of short term toxicity of chemical ethyl (2R)-2-hydroxypropanoate on the growth of freshwater daphnia magna for 48hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical ethyl (2R)-2-hydroxypropanoate, the EC50 was 560 mg/l. with 95% CI of 560000-763000 ug/L. Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
Similarly in the fourth weight of evidence study for another RA chemical (6382-06-5), from ECOTOX database, Determination of short term toxicity of chemical pentyl 2-hydroxypropanoate on the growth of daphnia magna for 48 hrs. Test was performed in the static condition. After the exposure of chemical, effect concentration was measured at which 50% growth inhibited. Based on the immobilization of daphnia magna due to the exposure of chemical 2-hydroxypropanoate, the EC50 was 238 mg/l with 95% confidence interval of (206000-274000 ug/l). Thus it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate; Geranyl propionate (105-90-8) (from OECD QSAR toolbox version 3.4, 2017) and for its read across substance from HSDB, ECOTOX, it can be concluded that the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (Geranyl propionate)is not toxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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