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EC number: 203-344-1 | CAS number: 105-90-8
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
The dermal irritation potential of Geranyl propionate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Geranyl propionate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Geranyl propionate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Geranyl propionate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Geranyl propionate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Geranyl propionate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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
- 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:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- abraded
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- no data available
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 3 days
- Number of animals:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Geranyl propionate was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of Geranyl propionate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Geranyl propionate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Geranyl propionate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes 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" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
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 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 >>
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 OR AN2 >> Schiff base formation >> Dicarbonyl compounds 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 Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain 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) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids 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 SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids 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 >> 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 Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Strong binder, OH group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Extremely reactive (GSH) OR
Extremely reactive (GSH) >> Vinylene dicarboxylates (MA) OR Highly
reactive (GSH) OR Highly reactive (GSH) >> Acrylates (MA) OR Highly
reactive (GSH) >> Dialkyl chloromalonates (SN2) OR Highly reactive (GSH)
>> Furamates (MA) OR Highly reactive (GSH) >> Miscellaneous Alkyl 2-halo
alkenoates (SN2) OR Moderately reactive (GSH) OR Moderately reactive
(GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Alkyl
2-bromoalkanoates (SN2) OR Slightly reactive (GSH) OR Slightly reactive
(GSH) >> 2-Alkenyl carbonitriles (MA) OR Slightly reactive (GSH) >>
Methacrylates (MA) by Protein binding potency
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acid anhydrides OR Esters
including acrylic and methacrylic esters OR Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR
Group CN Aqueous Solubility < 0.1 g/L by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester AND Terpenes by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alcohol by Organic Functional
groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester AND Terpenes by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Ether OR Isopropyl by Organic
Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl,
aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Tertiary Carbon by Organic
functional groups (US EPA)
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.67
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.64
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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
- 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:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.1ml
- Duration of treatment / exposure:
- 4 hours
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 6
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Geranyl propionate was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Geranyl propionate was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Geranyl propionate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Geranyl propionate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 6 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 (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and "ab" )
and ("ac"
and "ad" )
)
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 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 >>
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 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 Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide and Aminoalkylamine Side Chain 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) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids 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 SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids 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 >> 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 No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation
OR Michael addition OR Michael addition >> P450 Mediated Activation of
Heterocyclic Ring Systems OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems >> Thiophenes-Michael addition
OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition >>
Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation
OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Tertiary (unsaturated) heterocyclic
amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450
Mediated Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Strong binder, OH group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Dialkyl chloromalonates (SN2) OR Highly reactive (GSH)
>> Miscellaneous Alkyl 2-halo alkenoates (SN2) OR Moderately reactive
(GSH) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR
Moderately reactive (GSH) >> Alkyl 2-bromoalkanoates (SN2) by Protein
binding potency
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR Group All Melting Point > 200 C OR Group C
Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C
Vapour Pressure < 0.0001 Pa OR Group CN Aqueous Solubility < 0.1 g/L OR
Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol
OR Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acid anhydrides OR Esters
including acrylic and methacrylic esters OR Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S OR Group 17
- Halogens Br OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester AND Terpenes by Organic Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon by Organic Functional groups
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Carbonate by Organic Functional
groups (nested)
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Isopropyl by Organic Functional
groups (nested)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl,
aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Oxygen, aliphatic attach [-O-]
by Organic functional groups (US EPA)
Domain
logical expression index: "ab"
Similarity
boundary:Target:
CCC(=O)OCC=C(C)CCC=C(C)C
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.18
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.64
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies,Geranyl propionatehas been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical and its structurally similar read across substances,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].
Various studies for Geranyl propionate were summarized in Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 897; to assess the dermal irritation potential in humans and rabbits.
Geranyl propionate applied at full strength to intact or abraded rabbit underocclusion was not irritating. Also, when tested on human subjects at 4% in petrolatum in a 48 -hr closed-patch test,Geranyl propionateproduced no irritation.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated forGeranyl propionate. Geranyl propionate was estimated to be not irritating to the skin of New Zealand White rabbits.
Skin irritation 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 severe skin irritation effects were known when Geranyl propionate was exposed to rabbit skin.
The experimental and estimated data are in agreement with each other; substantiate the claim that Geranyl propionate is indeed not irritating to skin.
The above results are further supported by the experimental study summarized 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].Geranyl isobutyrate was tested 10% in petrolatum on human volunteers in a 48 hours closed patch test.
Geranyl isobutyrate was not irritating to human skin after 48 hours exposure.
These results are further supported by the experimental study summarized in Food and Cosmetics Toxicology Volume 12, Issues 7–8, December 1974, Pages 889; for the structurally similar read across substance, 3,7-dimethylocta-2,6-dien-1-yl butyrate(Geranyl butyrate)[CAS: 106-29-6].Geranyl butyrate was applied full strength to intact or abraded rabbit skin for 24 hours under occlusion and then observations were made. No skin reactions were observed at the test sites in test rabbits. Hence, Geranyl butyrate (CAS No: 106-29-6) was considered to be not irritating on skin of rabbits.
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 irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,Geranyl propionatehas been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across substances,Geranyl formate[CAS: 105-86-2] and 1,5 - dimethyl - 1 - vinylhex - 4 - en - 1 - yl acetate(Linalyl acetate)[CAS: 115-95-7]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated forGeranyl propionate. Geranyl propionate was estimated to be not irritating to the eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized inFood and Cosmetics Toxicology
Volume 12, Issues 7–8, December 1974, Pages 893-894; for thestructurally similar read across substance,Geranyl formate[CAS: 105-86-2].Geranyl formate was instilled into rabbit eyes (number not specified) and the effects were observed for 72 hours. Slight irritation was observed in rabbits which disappeared after 72 hours. Hence, Geranyl formate can be considered as not irritating to rabbit eyes
These results are also supported by the experimental study summarized in Food and Chemical Toxicology, 41, (2003), 919–942;for thestructurally similar read across substance, 1,5 - dimethyl - 1 - vinylhex - 4 - en - 1 - yl acetate(Linalyl acetate)[CAS: 115-95-7]. Undiluted Linalyl acetate was instilled into eyes of rabbits and observed for signs of irritation (duration not mentioned).Linalyl acetate was not irritating to rabbit eyes.
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 irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available data for Geranyl propionate suggests that it is not likely to cause any irritation to eyes and skin.
Geranyl propionate can be classified under the category "Not Classified" for eyes and skin as CLP regulation.
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