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Toxicological information

Developmental toxicity / teratogenicity

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Administrative data

Endpoint:
developmental toxicity
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The OECD QSAR Toolbox, is a harmonized system for OSAR application and grouping chemicals into categories, which OECD principles are met.

Data source

Reference
Reference Type:
other: prediction by the OECD QSAR Toolbox
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 414 (Prenatal Developmental Toxicity Study)
Principles of method if other than guideline:
Reported in the metadata of the OECD QSAR Toolbox
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:C(C)(=O)C=Cc1ccccc1

Test animals

Species:
rat
Strain:
other: Sprague Dawley;Wistar

Results and discussion

Results: maternal animals

Effect levels (maternal animals)

Dose descriptor:
other: LOEL, NOEL
Effect level:
78.8 mg/kg bw/day
Based on:
other: data on structural analogues
Basis for effect level:
other: effect type not specified

Results (fetuses)

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: NOEL, LOEL
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" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Michael addition on conjugated systems with electron withdrawing group AND Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds by Protein binding by OASIS v1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters by Protein binding by OASIS v1.1

Domain logical expression index: "d"

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: "e"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.83

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.02

Applicant's summary and conclusion

Conclusions:
Benzalacetone is predicted as not a developmental toxicant.
Executive summary:

Struturally similar chemicals with data on developmental toxicity have been searched for benzalacetone in the OECD QSAR Toolbox 3.1. The substance is not categorized into OECD HPV Chemical Categories or US EPA New Chemical Categories. However, the substance is assigned as "Vinyl/Allyl ketone" according to the "Aquatic Toxicity Classification by ECOSAR". Therefore chemicals with the same classification have been retrieved from the Toolbox. The prediction was performed using unit log (1/mol/kg/day). According to the profiling method "Protein binding by OASIS v1.1, benzalacetone binds to proteins via Michael addition mechanism: "Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds". Since protein binding can be relevant for developmental toxicity, the chemicals which do not bind to proteins or possess other mechanism of protein binding, were eliminated. Thereafter, the chemical category was refined eradicating chemicals with halogens in their structure. Subcategorisation according to the "Organic functional groups" destroyed the category: there were no substances with the same organis functional groups.

The prediction is based on the data of two similar chemicals, which are not developmental toxicants. In the developmental studies, the both chemicals produced developmental effects at the dose levels of maternal toxicity.