1,3-propanesultone

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Calculation meeting relevant validity criteria e.g. scientific validity of (Q)SAR model established and applicable for substance, adequate results for risk assessment and classification, and adequate documentation provided.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Deviations:

no

Principles of method if other than guideline:

QSAR is the use of a mathematical model relating the reported parameter to the chemical structure (molecular descriptors) to yield a quantitative measure of this property. The predicted quantitative extend of the modeled property takes into account molecular parameters of group of the same and of similar substances (and - if available - of similar functional groups).

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,3-propanesultone

EC Number:

214-317-9

EC Name:

1,3-propanesultone

Cas Number:

1120-71-4

Molecular formula:

C3H6O3S

IUPAC Name:

1,2-oxathiolane 2,2-dioxide

Details on test material:

not applicable

Sampling and analysis

Analytical monitoring:

not required

Test organisms

Test organisms (species):

Daphnia sp.

Details on test organisms:

not reported

Study design

Test type:

other: For QSAR establisment, mostly results of standard tests have been used

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Remarks on exposure duration:

QSAR

Post exposure observation period:

not required

Test conditions

Nominal and measured concentrations:

The results of the calculation are reported by the BIOWINTM in mmoles/L

Details on test conditions:

The OECD "ENVIRONMENT DIRECTORATE JOINT MEETING OF THE CHEMICALS COMMITTEE AND THE WORKING PARTY ON CHEMICALS, PESTICIDES AND BIOTECHNOLOGY", OECD SERIES ON TESTING AND ASSESSMENT 49 , uses the "Setubal principles" for assessment of the validity of a (Q)SAR which should (http://www.oecd.org/document/4/0,3746,en_2649_34379_42926724_1_1_1_1,00.html):
"1. be associated with a defined endpoint of regulatory importance
2. take the form of an unambiguous algorithm
3. ideally, have a mechanistic basis
4. be accompanied by a definition of domain of applicability
5. be associated with a measure of goodness-of–fit
6. be assessed in terms of its predictive power by using data not used in the development of the model"
(http://www.oecd.org/officialdocuments/displaydocumentpdf/?cote=env/jm/mono(2004)24&doclanguage=en). As the EPIWIN is a standard QSAR tool with decades long application in global scale, no further evaluation of the validity of the QSAR is required as long as the substance falls into applicability domain of the QSAR.

Reference substance (positive control):

not required

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

920 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Any other information on results incl. tables

ECHA clarifies that "REACH Annex XI foresees the use of (Q)SARs and grouping methods when testing does not appear necessary because the same level of information can be obtained by means other than (vertebrate) testing." Annex XI of the REACH regulation reads:

"Results obtained from valid qualitative or quantitative structure-activity relationship models ((Q)SARs) may indicate the presence or absence of a certain dangerous property."

 

The calculation fulfills the following criteria of validity defined in the ECHA Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals:

• "results are derived from a (Q)SAR model whose scientific validity has been established": Model developed for and checked by US EPA
• "the substance falls within the applicability domain of the (Q)SAR model": organic substance with calculated result falling within data of test set
• "results are adequate for the purpose of classification and labelling and/or risk assessment, and adequate and reliable documentation of the applied method is provided": Information is conclusive but does not indicate that the substance has to be classified in regard to the calculated parameter

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The substance is not to be experimentally tested and there is no indication of acute aquatic toxicity to aquatic invertebrates

Executive summary:

The Estimation Programs Interface (EPI) Suite v4.10 (January, 2011) (EPIWEB 4.1) of the US Environmental Protection Agency supplies adequate information for environmental classification and labeling and no experimental testing is required.