Registration Dossier

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically justified method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: catalogic calculations
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Principles of method if other than guideline:
QSAR calculations based on Catalogic v. 5.11.17
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Oxirane, [(4-nonylphenoxy)methyl]-, reaction product with ethylene glycol
EC Number:
807-586-4
Cas Number:
634602-80-5
Molecular formula:
Unspecified
IUPAC Name:
Oxirane, [(4-nonylphenoxy)methyl]-, reaction product with ethylene glycol

Test conditions

Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: OASIS Catalogic v5.11.17 [BCF base line model]

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
6.61 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: other: considering the mitigating factors acids, size, metabolism, phenols and water solubility
Type:
other: Log BCF
Value:
0.82 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other: other: considering the mitigating factors acids, size, metabolism, phenols and water solubility
Details on results:
The BCF model was run to calculate the BCF assuming log Kow value of 4.59. In doing so, the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism were considered also by the model. Taking into account these mitigating factors the BCF was reduced for to 6.61 (log BCF = 0.82).

Any other information on results incl. tables

MOLECULE SIZE

DiamMax Average: 17.890 Å for the structure.

DiamMax-Max Value: 25.529 Å for structure.

RESULTS AND DISCUSSION

The BCF base-line model D/P 01.01 estimates the log BCF for the test item at 0.82 (BCF = 6.61) indicating no potential for bioaccumulation. Besides metabolism , a low water solubility and the molecular size are effective parameter to reduce the BCF or log BCF as estimated by the model. Both parameters are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006).

The DiamMax-Average of the structures is determined to be 17.890 Å. All in all, based on the predicted BCF of 6.61 significant bioaccumulation is not to be expected in animal tissues.

CONCLUSION

Based on the results it is expected that the substance has only a limited potency to bioaccumulate in biota.

Applicant's summary and conclusion