tert-pentyl 2-ethylperoxyhexanoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Run on 2012-01

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Remarks:

The bioconcentration factor (BCF) of the test substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. Test substance is within the domain of the BCFBAF model based on the molecular weight and fragments present in the BCFBAF database, but the validity of the model for organic peroxides is unknown

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

See QMRF and QPRF in "Attached background material" and in "Any other information on materials and methods incl. tables" (the QMRF is only available for the former version of the QSAR model).

GLP compliance:

no

Radiolabelling:

no

Test type:

other: QSAR

Type:

BCF

Value:

682 L/kg

Basis:

whole body w.w.

Remarks on result:

other: log BCF 2.83

Log Kow (estimated) : 4.80

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.80

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s) value: No Applicable Correction Factors

Estimated Log BCF = 2.834 (BCF = 681.9 L/kg wet-wt)

Validity criteria fulfilled:

yes

Conclusions:

The BCF of the test substance was 682 L/Kg whole body weight, corresponding to a log BCF = 2.83.

Executive summary:

The bioconcentration factor (BCF) of the test substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. Test substance is within the domain of the BCFBAF model based on the molecular weight and fragments present in the BCFBAF database.

The BCF of the test substance was 682 L/Kg whole body weight, corresponding to a log BCF = 2.83.

Reference 2

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

run on 2012-01

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Remarks:

The bioconcentration factor (BCF) of the test substance was evaluated with CAESAR model, which fulfilled all OECD principles. However, there is the presence of chemical features in the compound (peroxide) that might be associated with a lower reliability of the predicted value.

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

See QMRF (and Table 1) and QPRF in "Attached background material"

Radiolabelling:

no

Test type:

other: QSAR

Type:

BCF

Value:

59 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Log BCF 1.77. Note: There is the presence of chemical features in the compound (peroxide) that might be associated with a lower reliability of the predicted value.

See result obtained with QSAR in "Attached full study report".

Validity criteria fulfilled:

yes

Conclusions:

The BCF of the test substance was 59 L/Kg whole body weight, corresponding to a log BCF = 1.77.

Executive summary:

The bioconcentration factor (BCF) of the test substance was evaluated with CAESAR model, which fulfilled all OECD principles. The error of the prediction was about 0.5 Log unit, which is of the same range of the experimental variability. The performances of this model were better than those from the EPI Suite model for the same compounds. However, there is the presence of chemical features in the compound (peroxide) that might be associated with a lower reliability of the predicted value.

The BCF of the test substance was 59 L/Kg whole body weight, corresponding to a log BCF = 1.77.

Description of key information

BCFBAF and CAESAR models, used as a weight of evidence approach. The performances of the BCFBAF model were better than those from the CAESAR model for the test substance. 
BCFBAF model, WoE, validity 2: BCF = 682 L/Kg.

Key value for chemical safety assessment

BCF (aquatic species):

682 L/kg ww

Additional information

Two bioconcentration factor (BCF) predictions are available for the test substance. These predictions were performed with valid QSARs models and were used as a weight of evidence approach.

The first BCF prediction was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. Test substance is within the domain of the BCFBAF model based on the molecular weight and fragments present in the BCFBAF database. The BCF of the test substance was 682 L/Kg whole body weight, corresponding to a log BCF = 2.83.

The second BCF prediction was evaluated with CAESAR model, which fulfilled all OECD principles. The error of the prediction was about 0.5 Log unit, which is of the same range of the experimental variability. However, there is the presence of chemical features in the compound (peroxide) that might be associated with a lower reliability of the predicted value. The BCF of the test substance was 59 L/Kg whole body weight, corresponding to a log BCF = 1.77.

According to informations provided by these QSARs, the performances of the BCFBAF model were better than those from the CAESAR model for the test substance. The BCF value for chemical safety assessment of the test substance was evaluated to be 682 L/Kg, well below than the bioaccumulation (B) criterion.