4-methoxyphenylacetone

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

Specific details on test material used for the study:

- Name of test material: 4-methoxyphenylacetone
- IUPAC name: 1-(4-methoxyphenyl)acetone
- Molecular formula: C10H12O2
- Molecular weight: 164.203 g/mole
- Smiles : c1(ccc(OC)cc1)CC(C)=O
- Inchl: 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
- Substance type: Organic
- Physical state: Colorless, oily liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

59.33 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.7732 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : c1(ccc(OC)cc1)CC(=O)(C)

CHEM :

MOL FOR: C10 H12 O2

MOL WT : 164.21

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.720

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5814

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

1 Ketone (-C-CO-C-) ................... : -1.1290

Corrected Log Koc .................................. : 1.7733

Estimated Koc: 59.33 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using EPI suite KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 1-(4-methoxyphenyl)acetone has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using EPI suite KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 1-(4-methoxyphenyl)acetone has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using EPI suite KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 1-(4-methoxyphenyl)acetone has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

59.33

Additional information

Various predicted data for the target compound of1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) one experimental study for its structurally similar read across chemical were reviewed for the Adsorption end points are summarized as below

 

In first predicted data study the Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C.  

 

In another prediction Soil Adsorption Coefficient i.e Koc value of test substance 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development (ACD) /I-lab predictive module as Koc 130 dimensionless (log Koc= 2.1139) at pH range 0 -14.

 

 Next prediction was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122 -84 -9) was estimated to be 190 dimensionless (log Koc = 2.2787) at pH range 1-10 at temperature 25 deg.c.

 

Similarly by using Chemspider-ACD/Phy chem suite of Royal society of Chemistry (RCS, 2017) the soil adsorption co-efficient i.e., Koc value of test substance 1-(4-methoxyphenyl)acetone was estimated to be 163.96 dimensionless (log Koc= 2.2147) at pH 5.5 and  7.4 and temperature 25 deg.C

 

Last prediction was 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 adsorption coefficient i.e KOC for test substance 1-(4-methoxyphenyl)acetone (CAS no. 122 -84 -9) was estimated to be 101 L/kg (log Koc = 2.0043) .The predicted KOC result was based on the 5 OECD principles.

 

Further the supporting weight of evidence study was done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no.100-06-1) was determined in black agricultural soil obtained from northeastern china. The calculated Koc value was 270 dimensionless and log Koc is 2.43 this log  Koc value suggests that  read across chemical 1-(4-methoxyphenyl)ethan-1-one is expected  to have low sorption to soil and sediment and therefore read across chemical 1-(4-methoxyphenyl)ethan-1-one has moderate migration potential to ground water.

 

On the basis of above results for target chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) (from EPI suite ACD labs, Scifinder, Comptox Chemistry Dashboard, and Chemspider, 2017) it can be concluded that the log Koc value of test substance1-(4-methoxyphenyl)acetone ranges from 1.7732 to 2.2787 indicating that the chemical 1-(4-methoxyphenyl)acetonehas low sorption to soil and sediment and therefore have moderate migration potential to ground water.

[LogKoc: 1.7732]