3-oxoglutaric acid

Endpoint summary

Description of key information

Based upon the data presented in the skin irritation and eye irritation end points and using the weight of evidence approach, it is concluded that the chemical 3-oxo glutaric acid is considered to be slightly irritating to the skin and eye.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: in vivo

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:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

GLP compliance:

no

Species:

rabbit

Type of coverage:

semiocclusive

Preparation of test site:

not specified

Vehicle:

not specified

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.63

Reversibility:

no data

Remarks on result:

other: slightly irritating based upon the irritation index

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" and ("b" and ( not "c") )  )  and ("d" and ( not "e") )  )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents 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 Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds OR Schiff base formation OR Schiff base formation >> Nucleophilic cycloaddition to diketones OR Schiff base formation >> Nucleophilic cycloaddition to diketones >> Diketones OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-activated haloalkanes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Halogens OR Metalloids by Groups of elements

Domain logical expression index: "f"

Similarity boundary:Target: C(=O)(O)CC(=O)CC(=O)O
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Monoethylene glycol ethers OR Propylene glycol ethers by OECD HPV Chemical Categories

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not classified by Oncologic Primary Classification

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds by Oncologic Primary Classification

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.92

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.105

Interpretation of results:

slightly irritating

Remarks:

Migrated information Primary Dermal Irritation Index = 1.63 Criteria used for interpretation of results: EU

Conclusions:

The primary dermal irritation index on rabbit for 3-oxoglutaric acid is estimated to be 1.63. Based on this value it can be estimated that 3-oxoglutaric acid is slightly irritating to skin as per CLP regulation criteria.

Executive summary:

The primary dermal irritation index on rabbit for 3-oxoglutaric acid is estimated to be 1.63. Based on this value it can be estimated that 3-oxoglutaric acid is slightly irritating to skin as per CLP regulation criteria.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vivo

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:

The prediction is done by using QSAR Toolbox Version 3.1

GLP compliance:

no

Species:

rabbit

Vehicle:

not specified

Controls:

not specified

Duration of treatment / exposure:

1day

Number of animals or in vitro replicates:

3,5

Irritation parameter:

other: The modified maximum average score

Basis:

mean

Score:

30.6

Reversibility:

not specified

Remarks on result:

other: slightly irritating based on the modified maximum average score

The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 7.96

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 4

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5

Interpretation of results:

slightly irritating

Remarks:

Migrated information MMAS = 30.6 Criteria used for interpretation of results: EU

Conclusions:

The modified maximum average score (MMAS) for 3-oxoglutaric acid is estimated to be 30.6. Based on this value it can be conlcuded that 3-oxoglutaric acid is slightly irritating to eyes as per the criteria of new CLP regulation.

Executive summary:

The modified maximum average score (MMAS) for 3-oxoglutaric acid is estimated to be 30.6. Based on this value it can be conlcuded that 3-oxoglutaric acid is slightly irritating to eyes as per the criteria of new CLP regulation.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Additional information

Based upon the data presented in the skin irritation and eye irritation end points and using the weight of evidence approach, it is concluded that the chemical 3-oxo glutaric acid is considered to be slightly irritating to the skin and eye.

Justification for selection of skin irritation / corrosion endpoint:
Model considered reliable by OECD

Justification for selection of eye irritation endpoint:
Model considered reliable by OECD

Effects on skin irritation/corrosion: slightly irritating

Effects on eye irritation: slightly irritating

Justification for classification or non-classification

Based upon the data presented in the skin irritation and eye irritation end points and using the weight of evidence approach, it is concluded that the chemical 3-oxo glutaric acid is considered to be slightly irritating to the skin and eye for classification purposes.