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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
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Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of Geranyl Propionate was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. Geranyl Propionate was predicted to be non sensitizing to the skin of male and female Hartley guinea pigs
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 v3.4 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 OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Type of study:
- other: Estimated data
- Specific details on test material used for the study:
- - Name of test material : (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 - Species:
- guinea pig
- Strain:
- Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- not specified
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- no data available
- Challenge controls:
- no data available
- Positive control substance(s):
- not specified
- Concentration:
- no data available
- No. of animals per dose:
- no data available
- Details on study design:
- no data available
- Statistics:
- no data available
- Positive control results:
- no data available
- Other effects / acceptance of results:
- no data available
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- no data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- no signs of sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- no data available
- Interpretation of results:
- other: Negative
- Conclusions:
- Geranyl Propionate was predicted to be non sensitizing to the skin of male and female Hartley guinea pigs
- Executive summary:
The skin sensitization potential of Geranyl Propionate was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. Geranyl Propionate was predicted to be non sensitizing to the skin of male and female Hartley guinea pigs
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and "l" )
)
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 No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Michael-type conjugate addition to activated alkene
derivatives OR AN2 >> Michael-type conjugate addition to activated
alkene derivatives >> Alpha-Beta Conjugated Alkene Derivatives with
Geminal Electron-Withdrawing Groups OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with
Labile Halogen OR Radical OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroarenes with Other Active
Groups OR Radical >> Radical mechanism via ROS formation (indirect) >>
Single-Ring Substituted Primary Aromatic Amines OR Radical >> Radical
mechanism via ROS formation (indirect) >> Thiols OR Radical >> ROS
formation after GSH depletion (indirect) OR Radical >> ROS formation
after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1 >>
Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific
Acetate Esters OR SN2 >> Acylation involving a leaving group OR SN2 >>
Acylation involving a leaving group >> Haloalkane Derivatives with
Labile Halogen OR SN2 >> Acylation involving a leaving group after
metabolic activation OR SN2 >> Acylation involving a leaving group after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >>
Alkylation OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates
and Alkylphosphonates OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates
and Sulfates OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >>
Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at an
activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at
sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS
v.1.4
Domain
logical expression index: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) ester group OR Acylation >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation
>> Ester aminolysis >> Amides OR AN2 OR AN2 >> Michael addition to
alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to
alpha, beta-unsaturated acids and esters >> alpha,beta-Unsaturated
Carboxylic Acids and Esters OR AN2 >> Michael-type addition to quinoid
structures OR AN2 >> Michael-type addition to quinoid structures >>
Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid
structures >> Substituted Phenols OR Michael addition OR Michael
addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds OR No alert found OR Nucleophilic addition
OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR Schiff base formation OR Schiff base formation >> Direct
acting Schiff base formers OR Schiff base formation >> Direct acting
Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls OR SN2 >>
Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> alpha-Activated haloalkanes OR SNAr
OR SNAr >> Nucleophilic aromatic substitution on activated aryl and
heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl
compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Group All log Kow > 9 by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.67
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.72
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin Sensitization:
Various studies have been investigated for assessing the dermal sensitization potential of Geranyl propionate to a greater or lesser extent. The studies are based on in vivo experiments in humans along with predicted data for target chemical and its structurally similar read across substances, Allyl butyrate[CAS: 2051-78-7],3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate(Geranyl isobutyrate) [CAS:2345-26-8] and 3,7-dimethylocta-2,6-dien-1-yl butyrate(Geranyl butyrate)[CAS: 106-29-6]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
Skin sensitization test was conducted on 25 human volunteers(Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 897) to assess the dermal sensitization potential of Geranyl propionate. Geranyl propionate 4% in petrolatum was applied on the skin of 25 human volunteers and then observed for dermal reactions (duration not mentioned).
The test material failed to induce skin sensitizing effects on 25 volunteers. Hence, Geranyl propionate was considered to be not sensitizing to human skin.
The skin sensitization potential of Geranyl propionate was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. Geranyl propionate was predicted to be non sensitizing to the skin of male and female Hartley guinea pigs.
Skin sensitization effects were also estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for Geranyl propionate. Based on estimation, no skin sensitization reactions were observed in guinea pigs and humans. Therefore, Geranyl propionate was considered to be non sensitizing.
The experimental and estimated data are in agreement with each other; substantiate the claim that Geranyl propionate is indeed not sensitizing to skin.
These results are further supported by the experimental study summarized in Food and Cosmetics Toxicology, Volume 15, Issue 6, December 1977, Pages 613-
614; for the structurally similar read across substance, Allyl butyrate[CAS: 2051-78-7].Allyl butyrate 4% in petrolatum was applied on the skin of 28 human volunteers and then observed for dermal reactions (duration not mentioned).
The test material failed to induce skin sensitizing effects on 28 volunteers. Hence, Allyl butyrate was considered to be not sensitizing to human skin.
These results are ably supported by the experimental study summarized inFood and Cosmetics Toxicology Volume 12, Issues 7–8, December 1974, Pages 889; for thestructurally similar read across substance, 3,7-dimethylocta-2,6-dien-1-yl butyrate(Geranyl butyrate)[CAS: 106-29-6]. Geranyl butyrate 4% in petrolatum was applied on the skin of 25 human volunteers and then observed for dermal reactions (duration not mentioned).
The test material failed to induce skin sensitizing effects on 25 volunteers. Hence, Geranyl butyrate (CAS No.106-29-6) was considered to be not sensitizing to human skin.
The above results are also supported by the experimental studysummarized in Fd Cosmet. Toxicol, Vol. 13, pp. 449-457, 1975; for thestructurally similar read across substance,3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate(Geranyl isobutyrate) [CAS:2345-26-8]. 3, 7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate was tested at the concentration of 10% in petrolatum in 25 human volunteers. No skin sensitizing effect was observed in any 25 human volunteers. Therefore, 3, 7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate(2345-26-8)was considered to be non sensitizing in human skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Geranyl propionate was not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Available data forGeranyl propionate suggests that it is not likely to cause any dermal sensitization to skin.
Geranyl propionate can be considered to be not sensitizer to skin and can be classified under the category “Not Classified” as per CLP regulation.
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