1-methyl-4-piperidyl diphenylglycolate

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

A scientific and endpoint specific (Q)SAR model (with relevance and reliability; substance fall within the domain etc.) is the EPI BIOWIN model, summarized in and published by Danish (Q)SAR-Database and OECD QSAR Toolbox v.4.1; accepted by ECHA. Data of this model should be therefore been accepted for classification and labelling, for risk assessments and for PBT assessment.

Data source

Reference

Reference Type:

publication

Title:

Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk

Author:

Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark

Year:

2018

Bibliographic source:

Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk

Report date:

2018

Materials and methods

Principles of method if other than guideline:

- Software tool(s) used including version: EPI BIOWIN v4.10

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-methyl-4-piperidyl diphenylglycolate

EC Number:

222-774-0

EC Name:

1-methyl-4-piperidyl diphenylglycolate

Cas Number:

3608-67-1

Molecular formula:

C20H23NO3

IUPAC Name:

1-methylpiperidin-4-yl 2-hydroxy-2,2-diphenylacetate

Specific details on test material used for the study:

SMILES (used for QSAR prediction): C(=O)(C(O)(c1ccccc1)c1ccccc1)OC1CCN(C)CC1

Results and discussion

% Degradation

Key result

Remarks on result:

other: predicted

Remarks:

Software tool(s) used including version: EPI BIOWIN v4.10

Any other information on results incl. tables

File	Result	Remarks Applicant
Biowin1 (linear model) Probability of Rapid Biodegradation	0.6338	> 0.5 rapid ;cut off range 0.4 – 0.6; uncertain; not reliable
Biowin2 (non-linear model) Probability of Rapid Biodegradation	0.8928	> 0.5 rapid ;cut off range 0.4 – 0.6; uncertain; not reliable
Biowin3 Expert Survey Ultimate Biodegradation	2.1974	aerobic biodegradation in months; hints for persistency
Biowin3 Expert Survey Ultimate Timeframe	months
Biowin4 Expert Survey Primary Biodegradation	3.1755	hints for persistency
Biowin4 Exp. Survey Primary Timeframe	weeks
Biowin5 (MITI linear model) Biodegradation Probability	0.2445	< 0.5 not readily biodegradable; reliable
Biowin6 (MITI non-linear model) Biodegradation Probability	0.056	< 0.5 not readily biodegradable ; reliable
Biowin7 (Anaerobic Linear) Biodegradation Probability	-1.4393	< 0.5 slow; reliable

Applicant's summary and conclusion

Interpretation of results:

not readily biodegradable

Conclusions:

Based on the predicted data by BIOWIN models 1-methyl-4-piperidyl diphenylglycolate is “not readily biodegradable”.

Executive summary:

Normally a screening test for the determination of the endpoint „Biodegradation“ (e.g. acc. to regulation no. 440/2008/EC methods C.4-series; resp. to OECD301-series) would be required.
An adaption of the standard testing regime is possible (e. g. by “data waiving”), if the test does not appear scientifically necessary and other information are available. One possibility in this case is to provide data by a valid (Q)SAR model (Annex XI, 1.3 to REACH).

The different files of the Biodegradation Probability Program for Windows (BIOWIN) calculate the probability that a chemical under aerobic conditions with mixed cultures of microorganisms will biodegrade rapidly or slowly and predict the criteria “not readily biodegradable” more certain than the criteria “readily biodegradable” and provide additionally predictions for identifying persistant substances.