1-phenylethanol

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Experimental test result performed using standard test guidelines

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Principles of method if other than guideline:

Adsorption coefficient of test chemical 1-phenylethan-1-ol (CAS no. 98-85-1) was determined by using HPLC method.

GLP compliance:

no

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Specific details on test material used for the study:

- Name of test material (IUPAC name): 1-phenylethan-1-ol
- Common name: alpha-methylbenzyl alcohol
- Molecular formula: C12H12O
- Molecular weight: 122.166 g/mol
- Smiles notation: c1(ccccc1)C(C)O
- InChl: 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
- Substance type: Organic
- Physical state: Liquid
- Batch No./ Lot no.: 10207187
- Physical Appearance: Clear colourless liquid
- Purity: Assay (GC): 99.8%
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place)

Radiolabelling:

no

Test temperature:

25°C

Details on study design: HPLC method:

HPLC Procedure:
The solutions of the test substance and reference substances were prepared in solvent mentioned in 4.3. 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(table 3).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.

Operating Conditions:
HPLC Model No. : Agilent Technologies,1260 Infinity
Flow Rate : 1.0ml/min
Column : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μm
Mobile phase : ACN : water (55:45)
Temperature : 25°C
Detector : Diode Array Detector @210nm
Injector : Autosampler
Injector volume : 10μl
Data Acquisition software : ChemStationOpen lab Control Panel

Analytical monitoring:

not specified

Key result

Sample No.:

#1

Type:

log Koc

Value:

2.052 dimensionless

Temp.:

25 °C

Remarks on result:

other: other details not specified

Details on results (HPLC method):

The Adsorption coefficient (KOC) on soil and on sewage sludge of the chemical 1-phenylethan-1-ol  (CAS no. 98-85-1) was determined to be 2.052 dimensionless at 25°C

Transformation products:

not specified

Tables: 1

Reference substance	Log Koc	Rt1	Rt2	Rt3	Mean Rt ± S.D.	K	Log K
Urea	NA	0.887	0.887	0.888	0.887±0.001	0	0
4-chloroaniline	1.96	2.012	2.021	NA	2.0165±0.006	1.2734	0.105
4-methylaniline(p-Tolouidine)	1.9	1.755	1.748	NA	1.7515±0.005	0.9746	-0.0112
N-methylaniline	2.28	2.303	2.294	NA	2.2985±0.006	1.5913	0.2018
p-toluamide	1.78	1.18	1.182	NA	1.181±0.001	0.3315	-0.4796
Aniline	2.07	1.513	1.495	NA	1.504±0.013	0.6956	-0.1576
2,5-Dichloroaniline	2.58	3.548	3.574	NA	3.561±0.018	3.0147	0.4792
4-nitrophenol	2.46	1.559	1.56	NA	1.5595±0.001	0.7582	-0.1202
2-nitrophenol	2.47	2.213	2.224	NA	2.2185±0.008	1.5011	0.1764
2-nitrobenzamide	1.45	1.091	1.094	NA	1.0925±0.002	0.2317	-0.6351
3-nitrobenzamide	1.95	1.159	1.158	NA	1.1585±0.001	0.3061	-0.5142
Nitrobenzene	2.35	2.426	2.429	NA	2.4275±0.002	1.7368	0.2397
4-Nitrobenzamide	1.93	1.161	1.159	NA	1.16±0.001	0.3078	-0.5118
1-naphthylamine	3.51	2.389	2.393	NA	2.391±0.003	1.6956	0.2293
1-naphtol	3.3	2.41	2.403	NA	2.4065±0.005	1.7131	0.2338
Direct Red 81	3.43	0.827	0.818	NA	0.8225±0.006	-0.0727	1.139
Benzoic acid methylester	1.8	2.585	2.61	NA	2.5975±0.018	0.1917	-0.7175
Carbendazim	2.35	1.193	1.193	NA	1.193±0.000	0.345	-0.4622
Benzoic acid phenylester	2.87	6.57	6.642	NA	2.5975±0.051	1.9284	0.2852
Xylene	2.58	6.241	6.232	NA	6.2365±0.006	6.031	0.7804
Ethylbenzene	2.649	6.359	6.355	NA	6.357±0.003	6.1669	0.7901
Toluene	2.369	4.378	4.382	NA	4.38±0.003	3.938	0.5953
Naphthalene	2.75	6.127	6.218	NA	6.1725±0.064	5.9589	0.7752
1,2,3-trichlorobenzene	3.16	9.519	9.541	NA	9.53±0.016	9.7441	0.9887
Pentachlorophenol	3.695	8.282	8.259	NA	8.2705±0.016	8.3241	0.9203
Phenol	1.32	1.455	1.455	NA	1.455±0.000	0.6404	-0.1936
N,Ndimethylbenzamide	1.52	1.287	1.288	NA	1.2875±0.001	0.4515	-0.3453
3,5-dinitrobenzamide	2.31	1.308	1.311	NA	1.3095±0.002	0.4763	-0.3221
N-methylbenzamide	1.3	1.175	1.174	NA	1.1745±0.001	0.3241	-0.4893
Benzamide	1.26	1.092	1.092	NA	1.092±0.000	0.2311	-0.6362
phenanthrene	4.09	11.996	11.779	NA	11.8875±0.153	12.4019	1.0935
DDT	5.63	61.125	59.008	NA	60.0665±1.497	66.7187	1.8242
Acetanilide	1.25	1.265	1.267	NA	1.266±0.001	0.4273	-0.3693

Table 2

Test substance		K	Log k	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
Rt1	1.5	0.691	-0.160	2.052	2.052 ± 0.000
Rt2	1.5	0.691	-0.160	2.051

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance 1-phenylethan-1-ol  (CAS no. 98-85-1)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 2.052 dimensionless at 25°C. Thus based on the result it is concluded that the test substance 1-phenylethan-1-ol  has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.

Executive summary:

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. 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.

Description of key information

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.

Key value for chemical safety assessment

Koc at 20 °C:

112.719

Additional information

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,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.

 

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 (logKoc = 1.568), < 5 (logKoc = 0.6989) and 52 (logKoc = 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 theKOCWIN Program(v2.00) of Estimation Programs Interface was used to determine the soil adsorption coefficient i.e Koc value of test chemical1-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.

 

[LogKoc: 2.052]