reaction mass of isomers of: C7-9-alkyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

Toxicity to reproduction: other studies

Administrative data

Endpoint:

toxicity to reproduction: other studies

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Results are obtained from OECD Toolbox 2.1, a valid QSAR model, whose OECD principles are met

Data source

Reference

Reference Type:

other: Prediction

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

Prediction by the OECD QSAR Toolbox (v.2.1.)

GLP compliance:

no

Type of method:

other: prediction

Test material

Test material information

Constituent 1

Details on test material:

- SMILES: C(C)(C)(C)c1c(O)c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCC)c1;
- The chemical nonyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate evaluated by OECD Toolbox modeling tool represents structure with C9 alkyl chain from isomeric mixture of Reaction mass of isomers of: C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl) propionate.

Other structural analogues are listed in the attached QSAR OECD Toolbox report.

Test animals

Species:

other: human

Results and discussion

Effect levels

Dose descriptor:

other: "Relative ERBA"

Effect level:

0

Based on:

other: 5 values from 5 neighbour chemicals

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Relative ERBA"
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"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Arene AND Carboxylic acid ester AND Ether AND Methyl AND Methylene AND Phenol by Organic functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetal OR Alcohol OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkyl halide OR Alkyne OR Allyl OR Amidine OR Anilines OR Anilines(meta) OR Aryl halide OR Biphenyl OR Carboxamide OR Carboxylic acid OR Conjugated hydrocarbon OR Cycloalkane OR Cycloalkene OR Dianilines OR Dinitro anilines OR Enol OR Ether (cyclic) OR Haloacetamides OR Heterocyclic fragment OR Hydrazide OR Hydrazone OR Ketone OR Lactam OR Melamines OR Nitrile OR Nitro OR Pyridine(substituted) OR Sulfide OR Sulfone OR Sulfoxide OR Triazines OR Triazoles(subsituted) by Organic functional groups

Domain logical expression index: "d"

Parametric boundary: The target chemical should have a value of log Kow which is >= 6.39

Domain logical expression index: "e"

Parametric boundary: The target chemical should have a value of log Kow which is <= 9

 

Applicant's summary and conclusion

Conclusions:

Based on the experimental data on ERBA for the category members whose organic functional groups are similar with those of the target chemical, no oestrogen receptor binding affinity is predicted for Nonyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (ERBA of 0.0). The category members used for read-across are classified the same as the target chemical: they are all non-binders to oestrogen receptor. Besides this, their structural alerts are similar with those of the target chemical.

Executive summary:

The chemical nonyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate which represents a structure with C9 alkyl chain from isomeric mixture of Reaction mass of isomers of: C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl) propionate was evaluated by the OECD Toolbox modelling tool for its toxicity potential to reproduction. There is no experimental data available for the target chemical in the data bases of the Toolbox for the investigated endpoint. The prediction was based on the experimental data of chemicals assigned into the category.

The target chemical was classified as "Non binder, impaired OH or NH2 groups" by the profiling method "Estrogen Receptor Binding". The chemical were grouped according to their structural similarity (Tanimoto (70%, Atom pairs)), one of the primary grouping methods. Thereafter a refinement to reduce the number of matched chemicals was conducted by eradicating chemicals having another classification as "Non binder, impaired OH or NH2 groups". There were few chemicals assigned into the subcategory, the logPow values of which deviated significantly from the logPow of the target chemical. Therefore it was decided first to perform a prediction of ERBA within the category of chemicals with known ERBA without subcategorization and then subcategorize chemicals according their similarity in organic functional groups. ERBA of 0.0 was predicted for the target chemical, indicating no binding potential to oestrogen receptor.

The value can be used as an additional information for the read-across.