Piperonyl acetate

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018

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 adequate and reliable documentation / justification

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 301 test guideline)

Principles of method if other than guideline:

Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ready Biodegradability of the test item Piperonyl acetate. These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability.
The in silico study aims to predict the Ready Biodegradability of the test item Piperonyl acetate. This prediction was performed using the following QSAR models:
* Danish QSAR Database
* VEGA 1.1.4

GLP compliance:

no

Remarks:

QSAR prediction

Test material

Test material information

Constituent 1

Reference substance name:

Piperonyl acetate

EC Number:

206-312-5

EC Name:

Piperonyl acetate

Cas Number:

326-61-4

Molecular formula:

C10H10O4

IUPAC Name:

(2H-1,3-benzodioxol-5-yl)methyl acetate

impurity 1

Reference substance name:

Piperonyl alcohol

EC Number:

207-808-4

EC Name:

Piperonyl alcohol

Cas Number:

495-76-1

Molecular formula:

C8H8O3

IUPAC Name:

1,3-benzodioxol-5-ylmethanol

Specific details on test material used for the study:

SMILES: O=C(OCc(ccc(OCO1)c12)c2)C

Study design

Oxygen conditions:

not specified

Inoculum or test system:

not specified

Results and discussion

% Degradation

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Any other information on results incl. tables

* Results with Danish QSAR Database

 

Model	Prediction for Ready Biodegradability
SciQSAR	Readily Biodegradable (inside applicability domain)
Leadscope	Readily Biodegradable (inside applicability domain)
CASE Ultra	Readily Biodegradable (inside applicability domain)

 

* Results with VEGA 1.1.4

The query substance was predicted as “Readily biodegradable” however with low reliability with Ready Biodegradability model (IRFMN) -v1.0.9. The report mentions that the substance could be outside the applicability domain.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

readily biodegradable

Conclusions:

Based on multiple QSAR models applied, the test item was predicted as readily biodegradable.