Allyl acetoacetate

Endpoint summary

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Test type:

standard acute method

Species:

rat

Strain:

other: Peromyscus maniculatus

Sex:

not specified

Route of administration:

oral: unspecified

Vehicle:

not specified

Control animals:

not specified

Sex:

not specified

Dose descriptor:

LD50

Effect level:

562.732 mg/kg bw

Based on:

test mat.

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(("a" and ("b" and ( not "c") ) ) and ("d" and "e" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 3-Alken-2-ones (MA) OR Alkyl 2-alkenoates (MA) OR Beta-Nitrovinylenes (aromatic) (MA) OR Extremely reactive (GSH) OR Highly reactive (GSH) OR Moderately reactive (GSH) OR Naphthoquinones (MA) OR Substituted 1-Alken-3-ones (MA) by Protein Binding Potency

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.31

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.49

Interpretation of results:

Toxicity Category IV

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The acute oral median lethal dose (LD50) of allyl acetoacetate in Rat (Sp: Peromyscus maniculatus) was found to be 562.7319 mg/kg of body weight.This classifies the chemical as being toxic in the toxicity category IV as per the CLP criteria.

Executive summary:

The acute oral median lethal dose (LD50) of allyl acetoacetate in Rat (Sp: Peromyscus maniculatus) was found to be 562.7319 mg/kg of body weight.This classifies the chemical as being toxic in the toxicity category IV as per the CLP criteria.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed

Dose descriptor:

LD50

Value:

562.732 mg/kg bw

Quality of whole database:

The data is K2 level as the data has been obtained from QSAR model which is considered reliable by OECD.

Acute toxicity: via inhalation route

Link to relevant study records

Reference

Endpoint:

acute toxicity: inhalation

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Test type:

other: Acute Rodent Inhalation Toxicity Test

Species:

rat

Strain:

Long-Evans

Sex:

not specified

Route of administration:

inhalation

Type of inhalation exposure:

other: Inhalation: Vapor

Vehicle:

not specified

Analytical verification of test atmosphere concentrations:

not specified

Duration of exposure:

8 h

Sex:

not specified

Dose descriptor:

LC50

Effect level:

472.342 mg/L air

Based on:

test mat.

Exp. duration:

8 h

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

("a" and ("b" and "c" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.856

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.62

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The 8h acute inhalation median lethal concentration (LC50) of allyl acetoacetate (vapours) in rat was estimated to be 472.3419 mg/L . This value indicates that allyl acetoacetate does not exhibit acute toxicity by the inhalation route.

Executive summary:

The 8h acute inhalation median lethal concentration (LC50) of allyl acetoacetate (vapours) in rat was estimated to be 472.3419 mg/L . This value indicates that allyl acetoacetate does not exhibit acute toxicity by the inhalation route.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LC50

Value:

472.342

Quality of whole database:

The data is K2 level as the data has been obtained from QSAR model considered reliable by OECD.

Acute toxicity: via dermal route

Link to relevant study records

Reference

Endpoint:

acute toxicity: dermal

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Qualifier:

according to guideline

Guideline:

other:

Principles of method if other than guideline:

standard acute method

GLP compliance:

not specified

Test type:

standard acute method

Species:

rabbit

Strain:

not specified

Sex:

not specified

Type of coverage:

not specified

Vehicle:

unchanged (no vehicle)

Control animals:

not specified

Sex:

not specified

Dose descriptor:

LD50

Effect level:

530 other: mg/kg

Based on:

test mat.

Remarks on result:

other: Details of toxic effects not reported other than lethal dose value

Interpretation of results:

Toxicity Category III

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The LD50 value of the substance allyl butyrate wass found to be 530 mg/kg body weight in rabbit.

Executive summary:

The LD50 value of the substance allyl butyrate is found to be 530 mg/kg body weight in rabbit. This classifies the chemical as being toxic in the toxicity category III as per the CLP criteria.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed

Dose descriptor:

LD50

Value:

530 mg/kg bw

Quality of whole database:

The data is K2 level as the data has been obtained from authoritative sources.

Additional information

Acute toxicity oral :

The acute oral median lethal dose (LD50) of allyl acetoacetate in Peromyscus maniculatus was found to be 562.7319 mg/kg of body weight.This classifies the chemical as being toxic in the toxicity category IV as per the CLP criteria. The second study from a read-across also indicates the LD50 value for oral exposure of methyl acetoacetate to be between 1250-3500 mg/kg in the various species (rat,mouse and rabbit ) used in the study. The third study though indicates an LD50 value that classfies the chemical in acute oral toxicity category 3. Using a weight of evidence, it was concluded that allyl acetoacetate shall exhibit acute oral toxicity in category 4

Acute toxicity : oral	Sr. No	End point	Effect level
	1	LD50	562.7319 mg/kg bw
	2	LD50	1250 -3000   mg/kg bw
	3	LD50	250 mg/kg

Acute toxicity inhalation:

The 8h acute inhalation median lethal concentration (LC50) of allyl acetoacetate in rat was estimated to be 472.3419 mg/L . This value indicates that allyl acetoacetate does not exhibit acute toxicity by the inhalation route.

The weight of evidence studies can be summarised as below which indicates that even in mouse as well as in rat using the analogue chemical, toxicity via the inhalation route is not expected.

Acute toxicity : Inhalation	Sr. No	End point	Effect level	Exposure duration
	1	LC50	472.3419mg/L air in Rat	8 h
	2	LC50	366.2001mg/L air in Mouse	4 h
	3	LC50	>26.4mg/L in Rat	1h

Acute toxicity dermal:

The LD50 value of the substance allyl butyrate is found to be 530 mg/kg body weight in rabbit. This classifies the chemical as being toxic in the toxicity category III as per the CLP criteria.

Acute toxicity : dermal	Sr. No	End point	Effect level
	1	LD50	530mg/kg

Justification for selection of acute toxicity – oral endpoint

The acute oral median lethal dose (LD50) of allyl acetoacetate in Rat (Sp: Peromyscus maniculatus) was found to be 562.7319 mg/kg of body weight.This classifies the chemical as being toxic in the toxicity category IV as per the CLP criteria.

Justification for selection of acute toxicity – inhalation endpoint

The 8h acute inhalation median lethal concentration (LC50) of allyl acetoacetate (vapours) in rat was estimated to be 472.3419 mg/L . This value indicates that allyl acetoacetate does not exhibit acute toxicity by the inhalation route.

Justification for selection of acute toxicity – dermal endpoint

The LD50 value of the substance allyl butyrate is found to be 530 mg/kg body weight in rabbit. This classifies the chemical as being toxic in the toxicity category III as per the CLP criteria.

Justification for classification or non-classification

As evident from the weight of approach using data from the target as well as related chemicals it is concluded that the chemical allyl acetoacetate shall exhibit actute toxicity in the category 3 (by the oral and dermal route)