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Environmental fate & pathways

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Description of key information

Biodegradation in water

Biodegradation study was conducted for 24 hrs at a temperature range of 28-30°C for evaluating the percentage biodegradability of test substance (2-methoxyphenyl)methanol (CAS no. 612-16-8) usingNocardia corallinaB-276 ATCC 31338 (Herminia I. Perez et. al; 1998).Nocardia corallinaB-276 ATCC 31338 was grown at 28–30°C on agar plates. Incubation of liquid cultures was done in an orbital shaker.Test inoculum was prepared in two procedures. InPreculture I -A 125 ml Erlenmeyer flask containing 50 ml of sterile culture medium was inoculated from an agar plate (three days old) and incubated at 28–30 °C on an orbital shaker (200 rpm) for 20–24 h and inPreculture II -The content of Preculture I flask was aseptically poured into a 250 ml Erlenmeyer flask containing 100 ml of fresh sterile culture medium. The flask was incubated at 28–30 °C on an orbital shaker (200 rpm) for 24 h.Erlenmeyer flask was used as a test vessel for the study.Under aseptic conditions the substrate (1 mmol – 138.165 mg/l) was added to the flask containing Preculture II using 1 ml of N,N-Dimethylformamide, followed by the addition ofn-octane (15 ml). The mixture (166 ml final volume) was incubated at 28–30 °C on an orbital shaker (200 rpm). The biotransformation was monitored by TLC, and stopped by acidifing to pH 1 with 0.05 M HCl, then saturated with NaCl and filtered through Celite; the carboxylic acids were extracted with ethyl acetate or dichloromethane (4X25 ml). The acids were purified by recrystallization.The percentage degradation of test substance(2-methoxyphenyl)methanol was determined to be 5% by TLC parameter in 24 hrs. Thus, based on percentage degradation, (2 -methoxyphenyl)methanol is considered to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). If released in to the environment, 32.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (2-methoxyphenyl)methanol in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of (2-methoxyphenyl)methanol in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0793%), indicates that (2-methoxyphenyl)methanol is not persistent in sediment.

 

Biodegradation in soil

The half-life period of(2-methoxyphenyl)methanol(CAS No. 612 -16 -8) 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, 66.7% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of(2-methoxyphenyl)methanolin soil is estimated to be 30 days (720 hrs). Based on this half-life value of(2-methoxyphenyl)methanol, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation: aquatic / sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). The bioconcentration factor (BCF) of (2-methoxyphenyl)methanol was estimated to be 1.435 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical (2-methoxyphenyl)methanol is not expected to bioaccumulate in the food chain.

Adsorption / desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). The soil adsorption coefficient i.e Koc value of (2-methoxyphenyl)methanol was estimated to be 14.03 L/kg (log Koc=1.1470) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (2-methoxyphenyl)methanol has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Biodegradation in water

Experimental study for the target compound (2-methoxyphenyl)methanol (CAS No. 612-16-8) and supporting study for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In an experimental key study from peer reviewed journal (Herminia I. Perez et. al; 1998), biodegradation experiment was conducted for 24 hrs at a temperature range of 28-30°C for evaluating the percentage biodegradability of test substance (2-methoxyphenyl)methanol (CAS no. 612-16-8) using Nocardia corallina B-276 ATCC 31338. Nocardia corallina B-276 ATCC 31338 was grown at 28–30°C on agar plates. Incubation of liquid cultures was done in an orbital shaker.Test inoculum was prepared in two procedures. InPreculture I -A 125 ml Erlenmeyer flask containing 50 ml of sterile culture medium was inoculated from an agar plate (three days old) and incubated at 28–30 °C on an orbital shaker (200 rpm) for 20–24 h and inPreculture II -The content of Preculture I flask was aseptically poured into a 250 ml Erlenmeyer flask containing 100 ml of fresh sterile culture medium. The flask was incubated at 28–30 °C on an orbital shaker (200 rpm) for 24 h.Erlenmeyer flask was used as a test vessel for the study.Under aseptic conditions the substrate (1 mmol – 138.165 mg/l) was added to the flask containing Preculture II using 1 ml of N,N-Dimethylformamide, followed by the addition ofn-octane (15 ml). The mixture (166 ml final volume) was incubated at 28–30 °C on an orbital shaker (200 rpm). The biotransformation was monitored by TLC, and stopped by acidifing to pH 1 with 0.05 M HCl, then saturated with NaCl and filtered through Celite; the carboxylic acids were extracted with ethyl acetate or dichloromethane (4X25 ml). The acids were purified by recrystallization.The percentage degradation of test substance (2-methoxyphenyl)methanol was determined to be 5% by TLC parameter in 24 hrs. Thus, based on percentage degradation, (2 -methoxyphenyl)methanol is considered to be not readily biodegradable in nature.

 

In a supporting study from peer reviewed journal (Edward L. Fincher and W. J. Payne, 1962) for the read across chemical 1-hydroxy-2-phenoxyethane (CAS no. 122-99-6),biodegradation experiment was conducted for evaluating the percentage biodegradability of read across substance 1 -hydroxy-2 -phenoxyethane (CAS no. 122 -99 -6) by using soil bacterium. The test bacterium was isolated from soil enriched for several days with aqueous solutions of triethylene glycol. The enriched soil was suspended in water and permitted to settle. Afterwards, loops dipped in the supernatant were streaked over minimal salts agar containing 0.25% triethylene glycol. Colonies appearing on plates incubated at 30°C for 5 to 7 days were picked and streaked for pure culture isolation. The bacterium was kept in stock culture on nutrient agar or Trypticase Glucose Extract Agar slants and stored at 4°C. For experimental studies, the organism was cultured on a basal salts medium (pH 7.4) containing K2HPO4, 9.28 g; KH2PO4, 1,81 g; NH4Cl, 0.5 g; (NH4)2SO4, 0.5 g; Na%S04, 0.5 g; and 0.1 g of MgSO4 7H20 per liter of distilled water with additions in the form of various glycols and ether alcohols as sole carbon and energy sources. In certain experiments, minimal quantities of yeast extract were added. Growth on the various media was determined turbidimetrically with a model-6A Coleman Junior spectrophotometer, at 420 m,u for colorless media and 660 m,u for yellow-tinted media. The bacteria were cultured with continuous shaking at 30°C in 30-ml lots of appropriate media in 125-ml flasks with cuvettes attached for convenience of assay. Cell-mass production on various media was determined by harvesting cells on tared Millipore filter pads, washing with distilled water, drying at 80°C overnight, and weighing. Cells to be assayed for oxidative activity were cultured at 30°C on a shaker for 72 to 96 hr in 0.04 M glycol-basal salts medium. The bacteria were harvested by centrifugation, washed twice in basal salts medium without glycol, and resuspended in the basal medium. The oxygen uptake of the suspensions incubated at 30°C with the test chemical1-hydroxy-2-phenoxyethanewas determined by standard manometric techniques.As test bacterium did not utilize the chemical 1-hydroxy-2-phenoxyethane for growth, the substance 1-hydroxy-2-phenoxyethane was considered to undergoes 0% degradation by O2 uptake parameter. Thus, based on percentage degradation, 1-hydroxy-2-phenoxyethane is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical (2 -methoxyphenyl)methanol (from peer reviewed journal) and for its read across substance (from peer reviewed journal), it can be concluded that the test substance (2 -methoxyphenyl)methanol can be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). If released in to the environment, 32.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (2-methoxyphenyl)methanol in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of (2-methoxyphenyl)methanol in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0793%), indicates that (2-methoxyphenyl)methanol is not persistent in sediment.

Biodegradation in soil

The half-life period of(2-methoxyphenyl)methanol(CAS No. 612 -16 -8) 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, 66.7% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of(2-methoxyphenyl)methanolin soil is estimated to be 30 days (720 hrs). Based on this half-life value of(2-methoxyphenyl)methanol, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test substance (2-methoxyphenyl)methanol can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound (2-methoxyphenyl)methanol (CAS No. 612-16-8) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). The bioconcentration factor (BCF) of (2-methoxyphenyl)methanol was estimated to be 1.435 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance (2-methoxyphenyl)methanol was estimated to be 3.10, 3.09, 2.99 and 2.26 at pH 1-11, 12, 13 and 14, respectively.

 

Bioconcentration Factor (BCF) of test chemical (2-methoxyphenyl)methanol was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance (2-methoxyphenyl)methanol was estimated to be 4.51 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (2-methoxyphenyl)methano (CAS No. 612 -16 -8).The bioconcentration factor (BCF) of (2-methoxyphenyl)methanol was estimated to be 4.36 (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 (2-methoxyphenyl)methanol was estimated to be 5.33 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Benzenemethanol (CAS no. 100-51-6),bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Benzenemethanol. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.1 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof Benzenemethanol was determined to be 1.4 dimensionless.

 

For the read across chemical (2RS)-3-(2-Methoxyphenoxy)propane-1,2-diol (CAS no. 93-14-1),the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2RS)-3-(2-Methoxyphenoxy)propane-1,2-diol (CAS no. 93-14-1). The bioaccumulation factor (BCF) value was calculated using a logKow of 1.39 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of (2RS)-3 -(2 -Methoxyphenoxy)propane-1,2 -diol was determined to be 7.0 dimensionless.

 

On the basis of above results for target chemical(2-methoxyphenyl)methanol(from EPI suite, ACD labs,ChemSpider 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(2-methoxyphenyl)methanolranges from 1.435 – 5.33 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(2-methoxyphenyl)methanolis not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data for the target compound (2 -methoxyphenyl)methanol (CAS No. 612-16-8) and various supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (2-methoxyphenyl)methanol (CAS No. 612 -16 -8). The soil adsorption coefficient i.e Koc value of (2-methoxyphenyl)methanol was estimated to be 14.03 L/kg (log Koc=1.1470) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (2-methoxyphenyl)methanol has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance (2-methoxyphenyl)methanol (CAS no. 612 -16 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 78.3, 78.0, 75.5 and 57.0 at pH range 1-11, 12, 13 and 14 (log Koc value ranges from 1.8 ± 1.0 to 1.9 ± 1.0) respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance (2-methoxyphenyl)methanol has a low sorption to soil and therefore have moderate migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance (2-methoxyphenyl)methanol (CAS no. 612 -16 -8) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance (2-methoxyphenyl)methanol was estimated to be 102.34 (Log Koc = 2.01) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance (2-methoxyphenyl)methanol has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(2-methoxyphenyl)methanol (CAS No. 612 -16 -8)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of (2-methoxyphenyl)methanol was estimated to be 99.8 (log Koc = 1.999) (at 25 deg C). This Koc value indicates that the substance (2-methoxyphenyl)methanol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

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 (2-methoxyphenyl)methanol was estimated to be 46.7 L/kg (log Koc = 1.669).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance (2-methoxyphenyl)methano has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical (2RS)-3-(2-Methoxyphenoxy)propane-1,2-diol (CAS no. 93-14-1),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical (2RS)-3 -(2 -Methoxyphenoxy)propane-1,2 -diol. The adsorption coefficient (Koc) value was calculated using a logKow of 1.39 and a regression derived equation. The adsorption coefficient (Koc) value of test substance (2RS)-3 -(2 -Methoxyphenoxy)propane-1,2 -diol was estimated to be 140 (Log Koc = 2.146). This Koc value indicates that the substance (2RS)-3 -(2 -Methoxyphenoxy)propane-1,2 -diol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

For the read across chemical 1-hydroxy-2-phenoxyethane (CAS no. 122-99-6),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1-hydroxy-2-phenoxyethane. The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance 1-hydroxy-2-phenoxyethane was estimated to be 15 (Log Koc = 1.176). This Koc value indicates that the substance 1-hydroxy-2-phenoxyethane has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical(2-methoxyphenyl)methanol(from EPI suite, ACD labs,ChemSpider and CompTox Chemistry Dashboard,2017) and for its read across substance from authoritative database (HSDB, 2017), it can be concluded that the Koc value of test substance(2-methoxyphenyl)methanolranges from14.03–102.34,indicating that the test chemical(2-methoxyphenyl)methanolhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.