Iron(II) oxalate

Acute Toxicity: inhalation

Administrative data

Endpoint:

acute toxicity: inhalation

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR INFORMATIONS: Quantitative Structure Activity Relationships (QSAR) are theoretical models that can be used to predict in a qualitative or quantitative manner the physico-chemical, toxicological, ecotoxicological and environmental fate properties of compounds from a knowledge of their chemical structure.
1. SOFTWARE: OECD QSAR ToolBox

2. MODEL (incl. version number) : OECD QSAR ToolBox (version 4.4.1)
Principle of method used:
The OECD QSAR ToolBox is a prediction tool for health and environmental toxicity. It was developed and recommended by OECD and ECHA. The tool allows the prediction of acute toxicity. It is based on available data provided and compiled by OECD and ECHA.
The prediction using the OECD QSAR ToolBox follow the following steps : Selection of the targeted substance, defining the endpoint of interest (LC50, Acute Toxicity on rat), profiling considering the endpoint of interest, category definition, filling information (based on the available data in the OECD QSAR ToolBox database, gap filling approach used: trend analysis), subcategorization and prediction.
The application of this methodology permits the ToolBox to estimates the acute toxicity by inhalation route based on the available information in the OECD and ECHA database implemented in the tool.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number : 516-03-0

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide and the ECHA technical guidance describes all the information.
According to the guidance R.7b - version - June 2017 (page 195) : “The use of QSAR model predictions are of particular relevance and interest when test data are lacking.” Furthermore, the OECD QSAR ToolBox is recommended in this ECHA Guidance.
- Defined endpoint: Actue Toxicity – inhalation route
- Unambiguous algorithm: Defined by OECD and publicly available. - Defined domain of applicability: available in the detailed prediction report - Interpretation: According to the ToolBox, the result is directly expressed as following: 15,5 mg/L

5. APPLICABILITY DOMAIN
The selection of parameters and categorisations when using OECD QSAR ToolBox allow the selection of relevant analogue for deriving relevant result. All information used for prediction is detailed in the prediction report.

6. ADEQUACY OF THE RESULT
The prediction using the OECD QSAR ToolBox provide result allowing classification and use under risk assessment. Therefore it fit with the purpose of this REACH registration dossier.

Data source

Reference

Reference Type:

other: QSAR Model

Title:

OECD QSAR ToolBox (version 4.2)

Year:

2020

Bibliographic source:

OECD QSAR ToolBox (version 4.4.1)

Report date:

2020

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Use of the OECD QSAR ToolBox recommanded by ECHA.

Test material

Test material information

Constituent 1

Reference substance name:

Iron(II) oxalate

EC Number:

208-217-4

EC Name:

Iron(II) oxalate

Cas Number:

516-03-0

Molecular formula:

C2H2O4.Fe

IUPAC Name:

iron(II) oxalate

Test material form:

solid: particulate/powder

Details on test material:

- Purity (calculated on oxygen) : (manganimetry method) : > 99% w/w
- Apparent density (gravimetry method): 0.5-0.70 g/cm3
- Moisture content : less than 10%
- Passing through sieve 180 micron (sieving method) : > 99%
- Residual solvent:-
- Stabilisation: stable

Specific details on test material used for the study:

CAS 516-03-0
SMILES: [Fe+2].[O-]C(=O)C([O-])=O

Results and discussion

Effect levels

Key result

Sex:

male/female

Dose descriptor:

LC50

Effect level:

195 mg/L air

Based on:

test mat.

95% CL:

173 - 218

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

The result is 195 mg/L air, conf.range: (173 ; 218) at 95,0%.

Executive summary:

The result of 195 mg/L of iron oxalate is higer than the cut-off value of 5.0mg/L by inhalation route for rat.

Ferrous oxalate does not have to be classified in accordance with the Regulation EC No. 1272/2008 on classification, labelling and packaging of substances and mixtures.

No signal word or hazard statement is required.