7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

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: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mole
- Smiles : c12c(CCC(C1)=O)ccc(c2)OC
- Inchl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
- Substance type: Organic
- Physical state: Liquid (Light yellow to yellow)

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

118 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 2.0717 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c12CC(=O)CCc1ccc(OC)c2

CHEM :

MOL FOR: C11 H12 O2

MOL WT : 176.22

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.292

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.8798

Fragment Correction(s):

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

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

Corrected Log Koc .................................. : 2.0717

Estimated Koc: 118 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) was estimated using EPI suite KOCWIN Program (v2.00) as 118 L/kg (log Koc= 2.0717) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has low sorption to soil and therefore test chemical has moderatemigration potential to ground water.

Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) was estimated using EPI suite KOCWIN Program (v2.00) as 118 L/kg (log Koc= 2.0717) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one 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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) was estimated using EPI suite KOCWIN Program (v2.00) as 118 L/kg (log Koc= 2.0717) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one 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:

118

Additional information

Various predicted data for the target compound of 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0)and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point are summarized as below.

First prediction was done by using EPI suite KOCWIN Program (v2.00) and the Soil Adsorption Coefficient i.e. Koc value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated u as 118 L/kg (log Koc= 2.0717) by means of MCI method at 25 deg. C.  

Another prediction was done by using Adsorption Coefficient module (v12.1.0.50374) of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) program in this study the Soil Adsorption Coefficient i.e Koc value of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated as Koc 186 dimensionless (log Koc= 2.2695).

Next prediction was done by using Sci Finder database of American Chemical Society (ACS, 2017) and the soil adsorption co-efficient i.e., Koc value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 238 dimensionless ( log Koc = 2.3765) at pH 1-10 at temperature 25 deg.c

Similarly, next prediction was done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry (RCS, 2017) and the soil adsorption co-efficient i.e., Koc value of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 538.87 dimensionless (log Koc= 2.7314) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has moderate sorption to soil and sediments and therefore test chemical has slow migration potential to ground water.

Further, last prediction was done 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 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 209 L/kg (log Koc = 2.3201).The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.

In a supporting weight of evidence study (From authoritative database, HSDB, 2017) 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 is 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 test chemical 1-(4-methoxyphenyl)ethan-1-one has moderate migration potential to ground water.

On the basis of above results for target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) (from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemical (From authoritative database HSDB) it can be concluded that the log Koc value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one ranges from 2.0717 to 2.7314 indicating that the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has low to moderate sorption to soil and sediment and therefore it has moderate to slow migration potential to ground water.

[LogKoc: 2.0717]