Bromoacetic acid

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion

Remarks:

other: QSAR method

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Study well documented, meets generally accepted scientific principles, acceptable for assessment

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

publication

Title:

A multivariante quantitative structure activity relationship for corrosive carboxylic acids

Author:

Eriksson L, Berglind R, Sjoestroem M

Year:

1994

Bibliographic source:

Chemometrics and Intelligent Laboratory Systems, 23, 2235-245

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

The authors tested 15 carboxylic acids in standard rabbit skin irritaion tests in adult russian blue rabbits (2000 g of weight) under guideline conform conditions (OECD TG 404). The test substances were applied in at 4 test concentrations in water/glycerolformal 10/90 w/w) to the clipped and shaved skin of the dorsal area of the trunk. The substances were applied by means of a glass filter under occlusive conditions for 1 h. 5 replicates of each concentration were used. After the patch removal the skin was washed with water. The exposed test areas were observed daily for 14 days for signs of corrosion.
By correlation with selected physical chemical and structural features following a principal component analysis a QSAR was derived.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Bromoacetic acid

EC Number:

201-175-8

EC Name:

Bromoacetic acid

Cas Number:

79-08-3

Molecular formula:

C2H3BrO2

IUPAC Name:

2-bromoacetic acid

Test system

Details on study design:

The authors tested 15 carboxylic acids in standard rabbit skin irritaion tests in adult russian blue rabbits (2000 g of weight) under guideline conform conditions (OECD TG 404). The test substances were applied in at 4 test concentrations in water/glycerolformal 10/90 w/w) to the clipped and shaved skin of the dorsal area of the trunk. The substances were applied by means of a glass filter under occlusive conditions for 1 h. 5 replicates of each concentration were used. After the patch removal the skin was washed with water. The exposed test areas were observed daily for 14 days for signs of corrosion.
A prinicipal component analysis was performed and partial least squares projections to latent structures were made to determine the influence of physical chemical and structural data on the corrosive properties and establish a QSAR.
Acids chosen for the training and validation data set had not more than 5 C-atoms, not more than 2 acid functional groups and only common substituents. Only substances with sufficient physical chemical data were selected.
The variables inculded in the analysis were: Molecular weight, melting point, density, refractive index, octanol/water partition coefficient, acid dissociation constant, elecro negativity and enrergy of the highest ocuppied molecular orbital (HOMO) and energy oif the lowest unoccumied molecular orbiltal (LUMO). The data were compiled from literature or calculated by MOPAC 6.0.
With the help of this model LOEC concentrations for corrosivity were calculated.

Results and discussion

In vivo

Results

Irritation parameter:

other: lowest effect concnetration

Basis:

other: concentration dependent irritation

Score:

0.1

Reversibility:

no data

Remarks on result:

other: the LOEC experimental was 0.2 M, calculated 0.1 M

Irritant / corrosive response data:

Monobromo acetic acid was included in the experimental data set. An experimentally observed Lowest effect concentration of 0.2 M (27.8 g/L) and a caclulated LOEC of 0.1 M was reported.

Applicant's summary and conclusion

Conclusions:

For monobomoacetic acid a LOEC for corrisivity of 0.2 M was determinde experimetally. The caclulated LOEC was 0.1 M.

Executive summary:

Short chain linear carbon acid including halogenated acetic acids are well known for their corrosive properties. The publication of Eriksson et al., 1994 presents a multivariate quantitative structure-activity relationship investigation including the derivation of LOEC on Bromoacetic acid. Bromo acetic acid was included in the substances for which experimental data on concentration dependent corrosivity were obtained in adult Russian Blue rabbits exposed under occlusion for 1 h to 4 concentrations of the test substance.

The compounds were dissolved in aqueous glycerolformal and five replicates of each test concentration were used.

Signs of corrosion were examined daily for 14 days after the patch removal. The scoring was made as either corrosion or no corrosion. The lowest concentration where corrosion occurred was registered.

The publication reports the LOEC (lowest observed effect concentration; measured for skin corrosion) of 0.2 M measured and 0.1 M calculated, indicating strong corrosive properties of Bromoacetic acid.