Registration Dossier
Registration Dossier
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EC number: 223-954-1 | CAS number: 4133-34-0
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption:
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.
Additional information
Adsorption/desorption:
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.
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