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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
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 BCFBAF 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 BCFBAF v3.01.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
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

Bioaccumulation factor
Key result
Type:
BCF
Value:
28.35 L/kg
Basis:
not specified

Applicant's summary and conclusion

Conclusions:
1-methyl-4-piperidyl diphenylglycolate does not fulfill the criteria of bioaccumulation (is not B/vB) acc. to Annex XIII to REACH and is not a PBT substance.
Executive summary:

Normally a screening test for the determination of the endpoint „Bioaccumulation“ (e.g. acc. to regulation no. 440/2008/EC methods of 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).

With a BCF of 28.35 l/kg (wet-wet), predicted values of the common known (Q)SAR model “ACD labs software v11.01” with a BCF at pH=7 of 4.99 l/kg and a BCF at pH=8 of 21.89 l/kg, 1-methyl-4-piperidyl diphenylglycolate fulfills the threshold of BCF <= 2000 l/kg for the criteria “non-B” acc. to Annex XIII to REACH.
Furthermore Log Kow values are also predicted by the (Q)SAR model WSKOW with a Log Kow of 2.71, directly comparable to the value Log Kow of 2.33, predicted by “ACD labs software v11.01”. Both values fulfill the criteria “non-B” acc. to Annex XIII to Reach (Log Kow <=4.5).
Therefore, 1-methyl-4-piperidyl diphenylglycolate does not fulfill the criteria of bioaccumulation (is not B/vB).