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

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS no. 4133 -34 -0) is predicted by using OECD QSAR tool box v. 3.4 using log Kow as primary descriptor. The test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one undergoes 18.11 % degradation by considering BOD as parameter  and Microorganisms as inoculum in 28 days. Based on percent biodegradability it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is not readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one(CAS No. 4133 -34 -0). If released in to the environment, 22.6 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of test chemical7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onein sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.172 %), indicates that test chemical7-methoxy-1,2,3,4-tetrahydronaphthalen-2-oneis not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133 -34 -0) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 77.0 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onein soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: aquatic/sediment:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is non bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

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.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for target compound 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS no. 4133 -34 -0) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

In first weight of evidence study the Biodegradability of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS no. 4133 -34 -0) was predicted by using OECD QSAR tool box v. 3.4 using log Kow as primary descriptor. The test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one undergoes 18.11 % degradation by considering BOD as parameter and Microorganisms as inoculums in 28 days. Based on percent biodegradability it is concluded that test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is not readily biodegradable.

Another prediction was done by using the Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical  7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is expected to be not readily biodegradable.

The supporting weight of evidence study done from authoritative database ( J check, 2017) in this study the Biodegradation experiment was carried out of read across chemical 1-Chloro-2,5-dimethoxybenzene (CAS no. 2100-42-7) by taking activated sludge as inoculums at 30 mg/L concentration . The initial concentration of read across chemical taken was 100 mg/L. Biodegradation was analyzed by using two parameters namely BOD and HPLC. The study design was of standard type. Percent biodegradation of read across chemical 1-Chloro-2,5-dimethoxybenzene was observed to be 0.0 % by both BOD and HPLC parameters in 28 days. Therefore it is concluded that read across chemical 1-Chloro-2,5-dimethoxybenzene is not readily biodegradable.

Similarly, another supporting weight of evidence study done from same source as mentioned above ( J check, 2017)in this study the Biodegradation experiment was carried out of read across chemical 1-chloro-2-[(1-chloropropan-2-yl)oxy]propane (CAS no.108-60-1) by taking activated sludge as inoculums at 30 mg/L concentration. The initial concentration of read across chemical taken was 100 mg/L. Biodegradation was analyzed by using three parameters namely BOD, TOC and GC. The study design was of improved type for volatile substance. Percent biodegradation of read across chemical 1-chloro-2-[(1-chloropropan-2-yl)oxy]propane was observed to be 0.0 % by BOD and GC parameters and 6.0 % by TOC parameter in 28 days. Therefore it is concluded that read across chemical 1-chloro-2-[(1-chloropropan-2-yl)oxy]propane is not readily biodegradable.

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 2017 and OECD QSAR tool box v3.4, 2017 and for its read across substances (from authoritative database) the target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one can be expected to be not readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133 -34 -0). If released in to the environment, 22.6 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.172 %), indicates that test chemical7-methoxy-1,2,3,4-tetrahydronaphthalen-2-oneis not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133 -34 -0) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 77.0 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onein soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low .

Bioaccumulation:

Bioaccumulation: aquatic/sediment:

Various predicted data for the target compound 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 bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS No. 4133-34-0) is 9.53 L/kg wet-wt at 25 deg.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and Bio-concentration Factor at range pH 1-14  of the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 10.4 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society, (2017) and in this prediction the Bioconcentration factor (BCF) of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one at pH 1-10 and temperature 25 °C was estimated to be 14.6 dimensionless.

 

Similarly, another prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) and the Bioconcentration factor (BCF) of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one at pH 5.5 and pH 7.4 was estimated to be 45.95 dimensionless. 

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 bioaccumulation i.e BCF for test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was estimated to be 6.05 dimensionless . The predicted BCF result was based on the 5 OECD principles.

In a supporting weight of evidence study (From authoritative database, HSDB, 2017) the BCF value of read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no. 100-06-1) was estimated is 3.0 dimensionless by using log Kow of 1.74 and recommended regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical 1-(4-methoxyphenyl)ethan-1-one is non bioaccumulative.

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, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemical (From HSDB) it can be concluded that the BCF value of test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one ranges from 6.05 to 45.95 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is expected to be nonbioaccumulative in the food chain.

Transport and distribution:

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.