3-oxoglutaric acid

Developmental toxicity / teratogenicity

Administrative data

Endpoint:

developmental toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

R: QSAR Toolbox 3.1.: 203 mg/kg/day; Estimation for LOEL for CAS 542-05-2

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

3-oxoglutaric acid

EC Number:

208-797-9

EC Name:

3-oxoglutaric acid

Cas Number:

542-05-2

Molecular formula:

C5H6O5

IUPAC Name:

3-oxopentanedioic acid

Details on test material:

SMILES:C(=O)(O)CC(=O)CC(=O)O

Test animals

Species:

rat

Strain:

Sprague-Dawley

Administration / exposure

Route of administration:

oral: gavage

Type of inhalation exposure (if applicable):

not specified

Vehicle:

corn oil

Duration of treatment / exposure:

28 days

Doses / concentrations

Remarks:

Doses / Concentrations:
2 ml/kg;5 ml/kg
Basis:

Results and discussion

Results (fetuses)

Effect levels (fetuses)

Dose descriptor:

LOEL

Effect level:

202.731 mg/kg bw/day

Based on:

test mat.

Basis for effect level:

other: fetotoxicity

Fetal abnormalities

Abnormalities:

not specified

Overall developmental toxicity

Developmental effects observed:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LOEL
Estimation method: Takes average value from the 4 nearest neighbours
Domain  logical expression:Result: In Domain

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

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 Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Moderately reactive (GSH) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) by Protein binding potency

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 Alkali Earth OR Halogens by Groups of elements

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.1

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Generation of reactive oxygen species OR Radical >> Generation of reactive oxygen species >> Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Nitro Compounds OR Schiff base fomers OR Schiff base fomers >> Direct acting Schiff base formers OR Schiff base fomers >> Direct acting Schiff base formers >> Specific Acetate Esters OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nitrenium ion formation OR SN1 >> Nitrenium ion formation >> Nitro Compounds OR SN2 OR SN2 >> Acylating agents OR SN2 >> Acylating agents >> Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> SN2 at sp3-carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.1

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.81

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.257

Applicant's summary and conclusion

Conclusions:

The fetotoxicity LOEL value (Low observed effect level) of 3-oxoglutaric acid in rat by the oral route was observed at a dose concentration of 202.7mg/kg bw/day.This indicates that 3-oxoglutaric acid shall not exhibit toxic effect to rat by the oral route below the above mentioned dose.

Executive summary: