1,2-Ethanediol, reaction products with branched 2-[(4-nonylphenoxy)methyl]oxirane

Bioaccumulation: aquatic / sediment

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

Test material information

Constituent 1

Reference substance name:

1-(2-hydroxyethoxy)-3-[4-(2-methyloctyl)phenoxy]propan-2-ol; 2-(2-hydroxyethoxy)-3-[4-(2-methyloctyl)phenoxy]propan-1-ol

EC Number:

807-586-4

Cas Number:

634602-80-5

Molecular formula:

Unspecified

IUPAC Name:

1-(2-hydroxyethoxy)-3-[4-(2-methyloctyl)phenoxy]propan-2-ol; 2-(2-hydroxyethoxy)-3-[4-(2-methyloctyl)phenoxy]propan-1-ol

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 factor

Bioaccumulation factor 1

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

Bioaccumulation factor 2

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.