Butyl benzoate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

16 Feb 2022

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

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

Justification for type of information:

1. SOFTWARE : U.S. EPA BCFWIN

2. MODEL (incl. version number) : BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : O=C(OCCCC)c(cccc1)c1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: BCF (L/kg wet-wt)
- Unambiguous algorithm: Log BCF = 0.6598 log Kow - 0.333 + Correction
- Defined domain of applicability: See attachment
- Appropriate measures of goodness-of-fit and robustness and predictivity: See attachment
- Mechanistic interpretation: See attachment

5. APPLICABILITY DOMAIN
- Descriptor domain: See attachment. MW and Log Kow of target substance are the two most important factors and, in this case, they fall perfectly within the domain of the training set.
- Structural domain: See attachment. The fragments of this aromatic ester are well represented in the training set.
- Mechanistic domain: Not applicable.
- Similarity with analogues in the training set: The training set includes 4-tert-Butylbenzoic acid with a measured BCF of 4.57 l/kg, which is a factor of 34 times lower than the estimated BCF for the target substance.
- The fact that no correction factors had to be applied in this case strongly suggests that the substance falls well within the domain of the model.

6. ADEQUACY OF THE RESULT
The estimated BCF for the target substance is likely an overestimate and, given that the model predicts a very low potential for bioaccumulation, the result is sufficient for purposes of classification and labeling.

Principles of method if other than guideline:

QSAR estimation based on BCFBAF v 3.01, US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Specific details on test material used for the study:

SMILES : O=C(OCCCC)c(cccc1)c1
MOL FORMULA: C11 H14 O2
MOL WT : 178.23

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCFBAF
- Estimation software: U.S. EPA BCFBAF v3.01
- Result based on experimental log Kow of 3.84
- Equation Used: Log BCF = 0.6598 log Kow - 0.333 + Correction
- No correction factors were necessary.

Key result

Type:

BCF

Value:

158.7 L/kg

Basis:

whole body w.w.

Validity criteria fulfilled:

not applicable

Conclusions:

The estimated BCF, based on an experimental Log Kow of 3.8, is 158.7 L/kg wet-wt.

Executive summary:

The calculated value for the bioaccumulation of the test substance based on an experimental logPow of 3.8 is 158.7 L/kg wet-wt. The calculation was performed with U.S. EPA BCFBAF QSAR model v 3.01. Based on this result, it can be expected that the substance has a very low potential to bioaccumulate.

 

Description of key information

The calculated value for the bioaccumulation of the test substance based on an experimental logPow of 3.8 is 158.7 L/kg wet-wt. The calculation was performed with U.S. EPA BCFBAF QSAR model v 3.01. Based on this result, it can be expected that the substance has a very low potential to bioaccumulate.

Key value for chemical safety assessment

BCF (aquatic species):

158.7 L/kg ww