Phthalic anhydride

Toxicity to reproduction

Administrative data

Endpoint:

reproductive toxicity, other

Remarks:

OECD QSAR Toolbox version 4.4

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

1. SOFTWARE
OECD QSAR Toolbox ; DART (Developmental and Reproductive Toxicity) profiler and Cramer Class determination

2. MODEL (incl. version number)
Toolbox Version 4.4 (released February 2020)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS-No.: 85-44-9
Molecular formula: C8H4O3
SMILES: O=C1OC(=O)c2ccccc12

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: DART (Developmental and Reproductive Toxicity) profiler and Cramer Class determination
- CAS-SMILES relation: high

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Software tool used including version: OECD QSAR Toolbox version 4.4

The OECD QSAR Toolbox is a software designed to reduce the use of animals in laboratory tests, reduce the cost for testing and increase the number of chemicals which are assessed for their effects upon human health and the environment. The OECD QSAR Toolbox provides scientific computational methods and information technologies for application of the category approach for filling gap in experimental data that are necessary for hazard and risk assessment. By making use of the system, hazard and risk assessors are able to:
• Use predefined categories, or to refine existing or build new categories.
• Identify analogous chemicals (or category) based on user selected characteristics. Categorize chemicals accounting for their metabolism: rate of disappearance, formation of stable metabolites, formation of high reactive intermediates, deactivation pathways, etc.
• Extract all available experimental or pre-calculated data from local and remote (web) based databases accompanied with information about their reliability: experimental error, analytical or computational method used, replicates, etc.
• Fill the gaps of missing information within the category by making use of chemometrics approaches such as read across, trend analysis, and (Q)SAR models.
QSAR predictions are accompanied with information concerning their mechanistic background, training chemicals, statistics, applicability domain and validity.
The OECD QSAR Toolbox is an expandable application that navigates theinformation flows between all of the installed components (modules): computational tools, database managers, (Q)SAR libraries, categorization models, etc

DART Scheme:
This component of The QSAR Toolbox is an adaptation of a framework for identifying chemicals with structural features associated with the potential to act as reproductive or developmental toxicants which is outlined in the following journal article: Wu S, et al. Framework for identifying chemicals with structural features associated with the potential to act as developmental or
reproductive toxicants. Chem Res Toxicol. 2013 Dec 16;26(12):1840-61. Itwas developed on the basis of the combination of known modes of action(MOA) and associated structural features, as well as an empirical association of structural fragments within molecules of reproductive or developmental toxic (DART) chemicals when MOA information was lacking.

Toxic hazard classification by Cramer (original and with extension)
Toxic hazard classification by Cramer profiler is build on the original paper of G.M. Cramer and R.A. Ford Estimation of toxic hazard - a decision tree approach. Food and Cosmetics Toxicology, Volume 16, Issue 6, December 1978, Page 255-276. Categorization rules classifying chemicals into different levels of toxicological concern (when administered orally) are organized in tree-like scheme.vDecision tree comprises 33 structural rules and place compounds in one of the three classes:
- Low (Class I)
- Intermediate(Class II)
- High (Class III)
Two of the categories are using external files with 440 compounds in "Common component of food" and 107 compounds in "Normal constituents of body" which are borrowed by ToxTree v.2.1.0

Test material

Test material information

Constituent 1

Reference substance name:

Phthalic anhydride

EC Number:

201-607-5

EC Name:

Phthalic anhydride

Cas Number:

85-44-9

Molecular formula:

C8H4O3

IUPAC Name:

1,3-dihydro-2-benzofuran-1,3-dione

Results and discussion

Any other information on results incl. tables

DART scheme: Not known precedent reproductiv and developmental toxic potential

Toxic hazard classification by Cramer: High (Class III)