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EC number: 203-128-7 | CAS number: 103-61-7
- 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
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
Erythema was the only effect observed which lasted only for 24 hours. Since the effects were reversible after 24 hours, Cinnamyl butyrate can be considered to be not irritating to rabbit skin.
Eye Irritation:
The ocular irritation potential of Cinnamyl butyrate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Cinnamyl butyrate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Cinnamyl butyrate 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:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- data is from peer reviewed journals
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- The acute dermal irritation of cinnamyl butyrate was evaluated as a part of the acute dermal LD50 study.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1
- Physical State: Colorless liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- other: intact skin
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 5000 mg/kg
- Duration of treatment / exposure:
- 24 hours, single dermal exposure
- Observation period:
- 14 days
- Number of animals:
- 4
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 14 d
- Reversibility:
- fully reversible within: 24 hours
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- Erythema was the only effect observed which lasted only for 24 hours.
- Interpretation of results:
- other: not irritating
- Conclusions:
- Erythema was the only effect observed which lasted only for 24 hours. Since the effects were reversible after 24 hours, Cinnamyl butyrate can be considered to be not irritating to rabbit skin.
- Executive summary:
The acute dermal irritation of cinnamyl butyrate was evaluated as a part of the acute dermal LD50 study. 4 rabbits were received a single dermal application of 5000mg/kg of cinnamyl butyrate for 24 hours under occlusive conditions. Observations were made for 14 days.
Erythema was the only effect observed which lasted only for 24 hours. Since the effects were reversible after 24 hours, Cinnamyl butyrate can be considered to be not irritating to rabbit skin.
Reference
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 v3.3 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 v 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1
- Physical State: Colorless liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 ml
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 7 days
- 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:
- 7 d
- 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:
- Cinnamyl butyrate was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Cinnamyl butyrate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Cinnamyl butyrate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Cinnamyl butyrate 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters OR Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 Reaction at a
sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters by Protein binding by OASIS v1.3 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 >> 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 >> 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 >> Geminal Polyhaloalkane
Derivatives 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 >> Coumarins OR Radical OR Radical >>
Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Coumarins 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) >>
p-Substituted Mononitrobenzenes 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
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 >> p-Substituted Mononitrobenzenes 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 >> Geminal Polyhaloalkane Derivatives 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, 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 >> Coumarins 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 >> Haloalkanes Containing Heteroatom 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 >> Ring opening SN2 reaction OR SN2 >>
Ring opening SN2 reaction >> Sultones 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.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR 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 >> 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 nitro OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure by
Estrogen Receptor Binding
Domain
logical expression index: "j"
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 v1.3
ONLY
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.34
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.47
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,Cinnamyl butyrate hasbeen 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 substance,Citronellyl isobutyrate [CAS: 97-89-2]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
Various studies for Cinnamyl butyrate were summarized in Food and Chemical Toxicology, 45, (2007), S62–S65 to assess the dermal irritation potential in humans and rabbits.
The acute dermal irritation of cinnamyl butyrate was evaluated as a part of the acute dermal LD50 study. 4 rabbits were received a single dermal application of 5000mg/kg of cinnamyl butyrate for 24 hours under occlusive conditions. Observations were made for 14 days.
Erythema was the only effect observed which lasted only for 24 hours. Since the effects were reversible after 24 hours, Cinnamyl butyrate can be considered to be not irritating to rabbit skin.
As a part of pre-test for human maximization study, 4% (2760µg/cm2) cinnamyl butyrate in petrolatum was applied on the forearms of 29 healthy, male volunteers for 48 hours under occlusion and observed for effects.
No signs of irritation observed after 48 hours. Hence, Cinnamyl butyrate can be considered to be not irritating to human skin.
Similarly various studies for the target chemical were summarized in Food and Cosmetics Toxicology,Volume 16, Supplement 1, 1978, Page 691, to assess the dermal irritation potential in humans and rabbits.
Cinnamyl butyrate applied at full strength to intact or abraded rabbit underocclusion was considered to be irritating. Also, when tested on human subjects at 4% in petrolatum in a 48-hr closed-patch test,Cinnamyl butyrate produced no irritation.
Even though rabbit study indicates that Cinnamyl butyrate is moderately irritating to rabbit skin but human data concludes that it is not irritating to human skin. Since, in the rabbit study skin was exposed to higher concentration of Cinnamyl butyrate than the normal use; there exists a possibility of Cinnamyl butyrate being of not irritating to rabbit skin at lower concentrations. So, Cinnamyl butyrate can be considered to be not irritating to skin.
These experimental studies for the target are further supported by the following estimated results.
In a prediction done by SSS (2017) using the OECD QSAR toolbox v3.3 with log kow as the primary descriptor, the dermal irritation potential was estimated forCinnamyl butyrate. Cinnamyl butyrate 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 Cinnamyl butyrate. Based on estimation, No severe skin irritation effects were known when Cinnamyl butyrate was exposed to rabbit skin.
The experimental and estimated data are in mutual agreement with each other, indicating a very strong possibility of Cinnamyl butyrate being not irritating to skin.
The above studies are ably supported by the results summarized in Food and Cosmetics Toxicology Volume 16, Supplement 1, 1978, Pages 693; for the structurally similar substance, Citronellyl isobutyrate (CAS No: 97 -89-2). Citronellyl isobutyrate 4% in petrolatum was applied to human skin in a closed-patch for 48 hours and observed for signs of irritation.
There was no irritation seen in any of the subjects after 48 hours of exposure. Hence, Citronellyl isobutyrate(CAS No: 97 -89-2) was considered to be not irritating on skin of humans.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Cinnamyl butyrate 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,Cinnamyl butyrate hasbeen 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 substance,Benzyl propionate[CAS: 122-63-4] and Methyl cinnamate[CAS: 103-26-4].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 v3.3 with log kow as the primary descriptor, the ocular irritation potential was estimated forCinnamyl butyrate. Cinnamyl butyrate was estimated to be not irritating to the eyes of New Zealand White rabbits.
This result is supported by the experimental study performed in an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for the structurally similar read across substance Benzyl propionate [CAS: 122-63 -4]. This study was performed as per OECD guideline No. 405.
Rabbits free from injury of eye were selected for the study. The eyes of all the rabbits were examined 24 hours prior to treatment. One eye of each rabbit served as control and other as treated. Control eye was left untreated whereas; 0.1 ml of test item (as such) was instilled in the other (treated) eye of rabbits. The eye was observed at 1, 24, 48, 72 hours after test item instillation. Ophthalmoscope was used for scoring of eye lesions. In the initial test, 0.1 ml of test item was applied into the conjunctival sac of the right eye of Animal No.1. The left eye of the rabbit served as the control. Animal No. 1 presented ocular lesions at 1 hour observation period. Hence the confirmatory test was conducted on additional two rabbits (Animal No. 2 and 3);0.1 ml of test item was instilled into the conjunctival sac of right eye and left eye served as the control. Ocular lesions were observed at 1, 24 and 48 hour in Animal Number 2 whereas in Animal Number 3 ocular lesions presented only at 1 hour observation period. Untreated eye of the treated rabbits was normal throughout the experimental period of 72 hours.
The following grading scores were observed in treated eye of tested rabbits.
Observation at 1 hour after instillation of test item revealed: Cornea-No ulceration or opacity in all 3 animals; Area of Opacity-Zero in all the animals; Iris:Normal in all the animals. Conjunctivae -Some blood vessels definitely hyperaemic (injected) in all the animals; Chemosis:Some swelling above normal (includes nictating membranes) were observed in animal number 1 and 3 whereas animal number 2 was normal. Observation at 24 hours after instillation of test item revealed: Cornea-No ulceration or opacity in all the animals; Area of Opacity-Zero in all the animals; Iris:Normal in all the animals. Conjunctivae -Some blood vessels definitely hyperaemic (injected) was observed in animal no. 2. Animal no. 1 and 3 recovered to normal; Chemosis:No swelling was observed in all the Animals. At 24 hours observation the rabbits were examined for corneal epithelium cell damage using sodium fluorescein strips and noticed 0 % damage in Animal Nos 1, 2 and 3, respectively. Observation at 48 and 72 hours after instillation of test item revealed: Cornea-No ulceration or opacity in all the animals; Area of Opacity-Zero in all the animals; Iris:Normal in all the animals. Conjunctivae -Some blood vessels definitely hyperaemic (injected) was observed in animal no. 3 at 48 hours which was recovered to normal at 72 hours observation whereas blood vessels were normal in Animal Numbers 1 and 3 at 48 and 72 hours observation; Chemosis:No swelling was observed in all the animals.
The individual mean score for Animal Nos. 1, 2 and 3 at 24, 48, 72 hours for Corneal opacity, iris, conjunctiva, chemosis were found 0.00, 0.00, 0.00, 0.00; 0.00, 0.00, 0.67, 0.00 and 0.00, 0.00, 0.00, 0.00, respectively. Under the experimental conditions tested, eye irritation and reversibility of effects on eyes of rabbits was observed at 72 hours.
These results are supported by the experimental study summarized in Food and Chemical Toxicology, 45 (2007), S113–S119, for the structurally similar substance, Methyl cinnamate[CAS: 103-26-4]. 0.1ml methyl cinnamate was instilled in one eye of 6 New Zealand White rabbits and observed for signs of irritation. The untreated eyes served as controls. Observations were made at 1, 4, 24, 48, 72 and 96 h and daily thereafter for a total of 7 days. Conjunctival irritation was observed in 1/6 rabbits for 24-h.Under the conditions of this study, methyl cinnamate was considered to be not irritating.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Cinnamyl butyrate 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 Cinnamyl butyrate indicates that it is not likely to cause any irritation to skin and eyes.
Hence, Cinnamyl butyrate can be classified under the category “Not Classified” as per CLP regulation.
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