Registration Dossier

Administrative data

Endpoint:
skin irritation / corrosion
Remarks:
other: calculated
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
4 (not assignable)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Irritants: corrosive materials, oxidising/reducing agents, acids, and alkalis, concentrated salt solutions etc.
Author:
Holland G, York M and Basketter DA.
Year:
1996
Bibliographic source:
The Irritant Contact Dermatitis Syndrome, van der Valk PGM and Maibach HI (editors), CRC Press, Boca Raton, 55-64.
Reference Type:
publication
Title:
Toxicology of the Eye.
Author:
Grant WM.
Year:
1962
Bibliographic source:
Toxicology of the Eye, Grant WM, Charles C Thomas, Springfield.
Reference Type:
publication
Title:
Chemical Safety Data Sheets.
Author:
Anonymous.
Year:
1988
Bibliographic source:
Chemical Safety Data Sheets, volumes1-5, Royal Society of Chemistry, Cambridge.
Reference Type:
publication
Title:
Sensory irritating effects of allyl halides and a role for hydrogen bonding as a likely feature at the receptor site.
Author:
Nielsen GD and Bakbo JC.
Year:
1985
Bibliographic source:
Acta Pharmacologica et Toxicologica, 57, 106-116.

Materials and methods

Test guideline
Guideline:
other:
Principles of method if other than guideline:
Derek for windovs - Irritation of the skin
227 Allyl halide - Plausible skin irritation

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
LogP=3.546 and LogKp is predicted to be -1.158cm/hr which falls
within the cut off set for skin permeability.

Results and discussion

Any other information on results incl. tables

Allyl halides are particularly irritating to eyes. Evaporation of volatile halides may reduce skin and eye irritation.

Allyl iodide is classified under EC regulations as corrosive (R34). The irritancy of allyl halides is highly dependent on the

solubility in hydrophilic and lipophilic media and is sensitive to substituent types and position which influence reactivity as well

as tissue penetration properties.

N.B. A structural alert for irritancy indicates some potential for this effect. Additionally, except for highly reactive corrosive

substances, the skin and eye irritation potential of a chemical is very dependent on physicochemical properties which influences

the concentrations at and exposure to component tissues. Skin penetration is favoured by relatively lipophilic molecules (Log

P(octanol/water)= 1-4) of low molecular weight (<500). For many classes of chemicals (e.g. aliphatic amines) eye irritation is

greatest for the more water soluble compounds which readily dissolve in the aqueous tear film on the cornea and conjunctiva.

Liquid substances (cf.solids) have good tissue contact and are more likely to be irritating, particularly to the skin. Highly reactive

corrosive chemicals may penetrate tissue as a result of corrosive damage with a lower dependence on solubility characteristics.

Applicant's summary and conclusion

Interpretation of results:
slightly irritating
Remarks:
Migrated information
Conclusions:
The substance Reaction mass of of (2E)-1-chloro-6,6-dimethyl-2-Hepten-4-yne and (2Z)-1-chloro-6,6-dimethyl-2- Hepten-4-yne was predicted to have LogKp= -1.158cm/hr which falls within the cut off set for skin permeability. The substance should be classified for skin irritation.