1-phenylethanol

Endpoint summary

Description of key information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance 1-phenylethan-1-ol is readily biodegradable.

Biodegradation in water

Biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of test substance1-phenylethan-1-ol (CAS no. 98-85-1) (HSDB and PubChem, 2017). The study was performed under aerobic conditions.Activated sludge was used as a test inoculums for the study. Initial test substance conc. used in the study was 100 mg/l. The percentage degradation of test substance 1-phenylethan-1-ol was determined to be approx. 100% in 14 or 20 days, depending on the inoculum size (heavy or light, respectively). Acetophenone was obtained as the major metabolite. Thus, based on percentage degradation, 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test compound  1-phenylethan-1-ol (CAS No. 98 -85 -1). If released in to the environment, 30.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1-phenylethan-1-ol 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 1-phenylethan-1-ol 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 0.098%), indicates that 1-phenylethan-1-ol is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 1-phenylethan-1-ol (CAS No. 98 -85 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 68.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1-phenylethan-1-ol in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 1-phenylethan-1-ol, 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

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 1-phenylethan-1-ol (CAS no. 98-85-1) (HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using a measured water solubility of 1950 mg/l at 25°C and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 1-phenylethan-1-ol was determined to be 9 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-phenylethan-1-ol is non-bioaccumulative in aquatic organisms.

Adsorption / desorption

The adsorption coefficient Koc in soil and in sewage sludge 1-phenylethan-1-ol (CAS No. 98-85-1) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals (Experimental study report, 2018). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l(calculated according to its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were 4-chloroaniline, 4 -methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5-Dichloroaniline, 4-nitrophenol, 2 -nitrophenol, 2 -nitrobenz amide, 3 -nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethyl benzene,Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol, Phenol, N,Ndimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT, Acetanilide having Koc value ranging from 1.25 to 5.63. The Log Koc value of test substance 1-phenylethan-1-ol was determined to be 2.052 ± 0.000 at 25°C. This log Koc value indicates that the substance 1-phenylethan-1-ol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Additional information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance 1-phenylethan-1-ol is readily biodegradable.

Biodegradation in water

Various experimental key and supporting studies for the target compound 1-phenylethan-1-ol (CAS No. 98-85-1) were reviewed for the biodegradation end point which are summarized as below:

 

In an experimental key study from authoritative databases (HSDB and PubChem, 2017), biodegradation experiment was conducted for 20 days for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1). The study was performed under aerobic conditions. Activated sludge was used as a test inoculums for the study. Initial test substance conc. used in the study was 100 mg/l. The percentage degradation of test substance 1-phenylethan-1-ol was determined to be approx. 100% in 14 or 20 days, depending on the inoculum size (heavy or light, respectively). Acetophenone was obtained as the major metabolite. Thus, based on percentage degradation, 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

 

Another biodegradation study from peer reviewed journal (H. Heukelekian et. al., 1955) and secondary source (2017) was conducted for 10 days for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1) using standard dilution method under aerobic conditionsat a temperature of 20°C. Sewage was used as a test inoculum. The percentage degradation of test substance 1-phenylethan-1-ol was determined to be 38% by BOD parameter in 10 days and BOD 10 day value was determined to be 1 g/g, respectively. Thus, based on percentage degradation, 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

 

In a supporting study, 28-days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item 1-phenylethan-1-ol (CAS No.98-85-1) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 10E7 to 10E8 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l . OECD mineral medium was used for the study. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % degradation was calculated using the values of BOD and ThOD for test item and reference item. The % degradation of procedure control (reference item) was also calculated using BOD & ThOD and was determined to be 76.5%. Degradation of Sodium Benzoate exceeds 39.15% on 7 days & 70.48% on 14th day. The activity of the inoculum was thus verified and the test can be considered as valid. The BOD28 value of test chemical was observed to be 1.22 mgO2/mg. ThOD was calculated as 2.61 mgO2/mg. Accordingly, the % degradation of the test item 1-phenylethan-1-ol after 28 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 46.74%. Based on the results, the test item, under the test conditions, was considered to be ultimate inherently biodegradable in nature.

 

Additional biodegradation study (from authoritative databases (HSDB and PubChem, 2017) and secondary source (2017) was conducted for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1). The study was performed according to sewage die-away screening test under aerobic conditions. Sewage was used as a test inoculums for the study. Initial test substance conc. used in the study was 6000 mg/l. The percentage degradation of test substance 1-phenylethan-1-ol was determined to be 50 and 78.2% using BOD parameter in 0.6 and 8-10 days, respectively. Thus, based on percentage degradation, 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

 

In an another supporting study from authoritative database (2017), biodegradation experiment was conducted for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1). The study was performed under anaerobic conditions. Digested sludge was used as a test inoculums for the study. The percentage degradation of test substance 1-phenylethan-1-ol was determined to be 50% in 7 days. Acetophenone was obtained as the metabolite. Thus, based on percentage degradation, 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

 

For the target chemical 1-phenylethan-1-ol (CAS No. 98-85-1) from authoritative database (2017), biodegradation study was conducted for 32 days for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1). The study was performed under aerobic conditions. Mixed microbial culture was used as a test inoculums for the study. Initial test substance conc. used in the study was 550 mg/l. Although percentage degradation of test substance 1-phenylethan-1-ol not known, but conc. of test chemical was reduced from conc. 550 mg/l to 20 mg/l in 32 days using mixed microbial culture as test inoculum. Thus, based on this, chemical 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

 

Another biodegradation study was conducted for 210 mins for evaluating the percentage biodegradability of test substance 1-phenylethan-1-ol (CAS no. 98-85-1) (Cecil W. Chambers et. al., 1963). Micro-organisms (mixture of several species with pseudomonads predominating) was used as a test inoculum for the study. The biodegradation study was performed at a temperature of 30°C. Test inoculum bacteria was isolated from different sources which includes soil, compost, or mud from a catalytic cracking plant waste lagoon. The test organism were grown on mineral salts medium with vitamin B12 added. The only source of carbon was 300 mg/l phenol. The cells were washed and centrifuged three times with the phosphate buffer dilution water and stored overnight at 5°C in the phosphate buffer dilution water. The next morning after storage they were aerated for 3 hr, removed by centrifugation, and resuspended in 0.067 M phosphate buffer at pH 7.2. The stock solution of substrates were prepared from chemical designated as highest purity. Test chemical concentration used for the study was 60 mg/l. Cell suspension was omitted from one flask to show whether any of the substrate was lost because of chemical oxidation. An endogenous control and a parallel test with phenol were always included in each experiment to show that the bacterial suspension has a normally high capacity to utilize phenol. A spectrophotometer was used to compare the concentration of substrate remaining in the centrifuged supernatant from the respirometric tests directly with the known concentration of the test compound. Test chemical was determined by the 4-amino-antipyridine method at 510 mµ. The oxygen uptake (O2 uptake) of the chemical 1-phenylethan-1-ol by test microorganisms was determined to be 75 µl. Thus, based on this, chemical 1-phenylethan-1-ol was considered to be not readily biodegradable in nature.

 

Although one study from peer reviewed journal indicates that the chemical 1-phenylethan-1-ol is not readily biodegradable as it may be because in this experiment duration for degradation was very less i.e., 210 minutes, but based on the other studies overall results for target chemical 1-phenylethan-1-ol (from peer reviewed journals, authoritative databases HSDB, PubChem and secondary source), it can be concluded that the test substance 1-phenylethan-1-ol is considered to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test compound  1-phenylethan-1-ol (CAS No. 98 -85 -1). If released in to the environment, 30.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1-phenylethan-1-ol 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 1-phenylethan-1-ol 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 0.098%), indicates that 1-phenylethan-1-ol is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 1-phenylethan-1-ol (CAS No. 98 -85 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 68.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1-phenylethan-1-ol in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 1-phenylethan-1-ol, 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 1-phenylethan-1-ol can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Experimental study and various predicted data for the target compound 1-phenylethan-1-ol (CAS No. 98-85-1) were reviewed for the bioaccumulation end point which are summarized as below:

 

In an experimental key study from authoritative databases (HSDB and PubChem, 2017), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 1-phenylethan-1-ol (CAS no. 98-85-1). The bioaccumulation factor (BCF) value was calculated using a measured water solubility of 1950 mg/l at 25°C and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 1-phenylethan-1-ol was determined to be 9 dimensionless.

 

In aprediction done using theBCFBAF Programof Estimation Programs Interface (from peer reviewed journal A.M. Api et. al., 2017 and modelling databases, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 1-phenylethan-1-ol (CAS no. 98-85-1).The bioconcentration factor (BCF) of 1-phenylethan-1-ol was estimated to be 2.23 L/kg whole body w.w (at 25 deg C).

 

Using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), Bio-concentration Factor of the test substance 1-phenylethan-1-ol (CAS no. 98 -85 -1) was estimated to be 6.61, 6.59, 6.37 and 4.81 dimensionless at pH range 1-11, 12, 13 and 14, respectively.

 

On the basis of above results for target chemical 1-phenylethan-1-ol (from peer reviewed journal, authoritative databases HSDB, Pubchem, EPI suite and ACD lab database,2017), it can be concluded that the BCF value of test substance 1-phenylethan-1-ol ranges from 2.23 – 9 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-phenylethan-1-ol is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various experimental studies for the target compound 1-phenylethan-1-ol (CAS No. 98-85-1) were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study from study report (2018), adsorption coefficient Koc in soil and in sewage sludge 1-phenylethan-1-ol (CAS No. 98-85-1) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l(calculated according to its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were 4-chloroaniline, 4 -methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5-Dichloroaniline, 4-nitrophenol, 2 -nitrophenol, 2 -nitrobenz amide, 3 -nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethyl benzene,Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol, Phenol, N,N dimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT, Acetanilide having Koc value ranging from 1.25 to 5.63. The Log Koc value of test substance 1-phenylethan-1-ol was determined to be 2.052 ± 0.000 at 25°C. This log Koc value indicates that the substance 1-phenylethan-1-ol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

Another adsorption study (from peer reviewed journal (G. R. SOUTHWORTH et. al., 1986) and authoritative databases (HSDB and Pubchem, 2017) was conducted for evaluating the adsorption coefficient (Koc) value of test chemical1-phenylethan-1-ol (CAS no. 98-85-1) onto three different oils, i.e, Apison, Fullerton and Dormont, respectively. Test chemical was obtained from Aldrich, Inc., and used without further purification. Chemical analyses of the organics were carried out using a Varian Vista 5000 high-performance liquid chromatograph (HPLC). Aqueous solutions (100 µL) of the various organic compounds were injected directly onto an Altech Econosphere 5 µm C-18 reversed-phase column and eluted with various isocratic combinations of acetonitrile and water (range 20 to 55% acetonitrile), depending on the hydrophobicity of the compounds being quantified. UV absorption detector wavelengths were varied from 220 to 250 nm, depending on compound absorption spectra. Three different subsoils were used for the study. All were coarse sieved to < 2-mm size fraction and stored for later use in sealed polyethylene bags. Initial test chemical concentration used for the study were ranges from 5.0 to 1 mg/l, respectively. Glass vials of 20 ml was used as a test vessel for the study. Sorption coefficients were obtained by adding varied amounts of soil to solutions containing the various test chemicals at initial concentrations of 0.5 to 1.0 mg/l. The soil: water ratio was varied (range 1 : 1 to 1 : 66) to approximate, where possible, a 50% decrease in the aqueous concentration of each organic compound after sorption equilibrium. The mixtures were shaken for 24 hr in 20-mL glass vials and then centrifuged at 400 g for 10 min. Aqueous-phase concentrations were determined by HPLC and compared with control solutions containing the initial organic concentration but no soil. Preliminary experiments indicated that sorptive equilibrium was approximated within 24 hr. The sorption coefficient (Kp)was calculated as the ratio of solid-phase concentration of the organic (g organic/g dry soil) to the final aqueous-phase concentration (g organic/g water). The solid-phase concentration was calculated from the change in aqueous-phase concentration in the presence of soil. Soil OC normalized sorption coefficients (Koc) were calculated by dividing each measurement of Kp by the fractional OC content of the soil used. The data were statistically analyzed by linear least-squares regression analysis of the relationship between logKoc and log S, using the Statistical Analysis System software package (SAS).The adsorption coefficient (Koc) value of test substance 1-phenylethan-1-ol on three different soilsi.e, Apison, Fullerton and Dormont was determined to be 37 (log Koc = 1.568), < 5 (log Koc = 0.6989) and 52 (log Koc = 1.716), respectively. This Koc value indicates that the substance 1-phenylethan-1-ol has a negligible to low sorption tos oil and sediment and therefore have rapid to moderate migration potential to ground water.

 

In aprediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface was used to determine the soil adsorption coefficient i.e Koc value of test chemical 1-phenylethan-1-ol (CAS No. 98-85-1) (from peer reviewed journal and modelling database, 2018).The soil adsorption coefficient i.e Koc value of 1-phenylethan-1-ol was determined to be 34 L/kg (log Koc=1.53) (at 25 deg C). This Koc value indicates that the substance 1-phenylethan-1-ol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical 1-phenylethan-1-ol (from study report, peer reviewed journals, authoritative databases HSDB and PubChem & modelling database, 2017), it can be concluded that the Koc value of test substance 1-phenylethan-1-ol ranges from < 5–112.719 indicating that the test chemical 1-phenylethan-1-ol has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.