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

Acute Toxicity: other routes

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Administrative data

Endpoint:

acute toxicity: other routes

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

A real grade of toxicity of a NOAEL is not possible to evaluate with the aid of the modeling tool. It delivers only information about “direction” of toxicity and states that the substance is of intermediate toxicity (“Class II” according to the modeling tool).

Data source

Reference

Reference Type:

study report

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 Toxtree modelling tool

GLP compliance:

no

Test material

Test material information

Constituent 1

Details on test material:

Chemical nonyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate evaluated by Toxtree modeling tool represent 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.

Test animals

Species:

other: not applicable

Administration / exposure

Route of administration:

other: not applicable

Results and discussion

Effect levels

Dose descriptor:

other: Prediction

Effect level:

other: Intermediate level of toxicity

Based on:

other: QSAR rules evaluating structural alerts

Any other information on results incl. tables

Explanations of QSAR rules

Q1.Normal constituent of the body:No
Q2.Contains functional groups associated with enhanced toxicity:No
Q3.Contains elements other than C,H,O,N,divalent S:No
Q43.Possibly harmful divalent sulphur (not detected via Q3):No
Q5.Simply branched aliphatic hydrocarbon or a common carbohydrate:No
Q6.Benzene derivative with certain substituents:No
Q42.Possibly harmful analogue of benzene:No
Q7.Heterocyclic:No
Q16.Common terpene:No
Q17.Readily hydrolysed to a common terpene:No
Q19.Open chain:No
Q23.Aromatic:Yes
Q27.Rings with substituents:Yes
Q28.More than one aromatic ring:No
Q30.Aromatic Ring with complex substituents:No
Q18.One of the list (see explanation Toxtree manual):Yes

Class:Intermediate (Class II)

Applicant's summary and conclusion

Conclusions:

Test substance is of intermediate level of toxicity because it is not normal constituent of the body and contains aromatic ring with substituents

Executive summary:

Nonyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is of intermediate level of toxicity because it is not normal constituent of the body and contains aromatic ring with substituents. According to the rules of Toxtree, the aromatic structure of a substance with one aromatic ring and substituents like hydroxyl group and aliphatic tert-butyl branches belongs to the group of chemicals which may act as toxicants. However, the substance does not contain functional groups associated with enchanced toxicity (no aliphatic secondary amines or salts thereof, cyano, N-nitroso, diazo or quarternary nitrogen etc). The structure is not heterocyclic or terpene or hydrolized terpene and does not contain Cl or alkoxy groups.