Anisoyl chloride

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Remarks:

aquatic organisms

Type of information:

experimental study

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:

Data is from HSDB and PubChem authoritative database

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Environmental bioconcentration factor of the test substance Anisoyl chloride was estimated using a log Kow and a regression-derived equation.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): Anisoyl chloride
- Common name: 4-Methoxybenzoyl Chloride
- Molecular formula: C8H7ClO2
- Molecular weight: 170.5943 g/mol
- Smiles notation: c1(ccc(cc1)OC)C(=O)Cl
- InChl: 1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Aquatic organisms

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Reference substance (positive control):

not specified

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCF
- Result based on calculated log Pow of: 1.52

Key result

Type:

BCF

Value:

3 dimensionless

Calculation basis:

other: BCF value of Anisoyl chloride was estimated using a log Kow and a regression-derived equation.

Remarks on result:

other: Other details not known

Validity criteria fulfilled:

not specified

Conclusions:

The estimated BCF (bioaccumulation factor) of test chemical Anisoyl chloride was determined to be 3 dimensionless.

Executive summary:

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Anisoyl chloride (CAS no. 100-07-2). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.52 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof Anisoyl chloride was determined to be 3 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Anisoyl chloride is considered to be non-accumulative in aquatic organisms.

Description of key information

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Anisoyl chloride (CAS no. 100-07-2) (HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.52 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof Anisoyl chloride was determined to be 3 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Anisoyl chloride is considered to be non-accumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):

3 dimensionless

Additional information

Experimental study and various predicted data for the target compound Anisoyl chloride (CAS No. 100-07-2) and supporting study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB and PubChem, 2017), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Anisoyl chloride (CAS no. 100-07-2). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.52 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Anisoyl chloride was determined to be 3 dimensionless.

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical Anisoyl chloride (CAS No. 100 -07 -2). The bioconcentration factor (BCF) of Anisoyl chloride was estimated to be 4.658 L/kg whole body w.w (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance Anisoyl chloride was estimated to be 12.9 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1,4-Dimethoxybenzene (CAS no. 105-78-7). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.03 and a regression derived equation. The BCF (bioaccumulation factor) value of 1,4 -Dimethoxybenzene was determined to be 20 dimensionless.

 

On the basis of above results for target chemical Anisoyl chloride (from authoritative database HSDB, PubChem, EPI suite and Comptox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance Anisoyl chloride ranges from 3 –12.9which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Anisoyl chloride is not expected to bioaccumulate in the food chain.