Difluoroacetic acid

Acute Toxicity: dermal

Administrative data

Endpoint:

acute toxicity: dermal

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 5.72E3 mg/kg bw; Estimation for LD50 for CAS 381-73-7

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR toolbox Version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: OECD Guideline 402 (Acute Dermal Toxicity)

Principles of method if other than guideline:

Data is predicted by QSAR toolbox version 3.1

GLP compliance:

no

Test type:

standard acute method

Test material

Test material information

Constituent 1

Reference substance name:

Difluoroacetic acid

EC Number:

206-839-0

EC Name:

Difluoroacetic acid

Cas Number:

381-73-7

Molecular formula:

C2H2F2O2

IUPAC Name:

2,2-difluoroacetic acid

Details on test material:

SMILES:C(=O)(O)C(F)F

Test animals

Species:

rabbit

Strain:

New Zealand White

Sex:

male/female

Administration / exposure

Type of coverage:

occlusive

Vehicle:

unchanged (no vehicle)

Duration of exposure:

presumably 24 hrs

Doses:

not specified

No. of animals per sex per dose:

4

Control animals:

not specified

Results and discussion

Effect levels

Sex:

male/female

Dose descriptor:

LD50

Effect level:

5 717.286 mg/kg bw

Based on:

test mat.

Remarks on result:

other: abraded skin

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl halide AND Carboxylic acid by Organic functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide AND Carboxylic acid AND Overlapping groups by Organic functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkyl fluoride AND Alkyl halide AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Halogen derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Similarity boundary:Target: C(=O)(O)C(F)F
Threshold=10%,
Dice(Atom centered fragments)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "g"

Similarity boundary:Target: C(=O)(O)C(F)F
Threshold=20%,
Dice(Atom centered fragments)

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.65

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.0549

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The LD50 value as predicted by the QSAR model was found to be 5717.285 mg/Kg bw of rabbit by the dermal route.

Executive summary:

The LD50 value as predicted by the QSAR model was found to be 5717.285 mg/Kg bw of rabbit by the dermal route. This value suggests that difluoroacetic acid shall not exhibit acute toxicity by the dermal route within this concentration range