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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Test material information:
Composition 1
Specific details on test material used for the study:
- IUPAC name: 2-phenylethyl 2-hydroxybenzoate
- Common name: Phenethyl Salicylate
- Molecular formula: C15H14O3
- Molecular weight : 242.2726 g/mol
- Smiles notation : c1ccc(cc1)CCOC(=O)c2ccccc2O
- InChl: 1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
- Substance type:Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
6 005 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 3.7785 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(OCCc(cccc1)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 2-phenylethyl ester

MOL FOR: C15 H14 O3

MOL WT : 242.28

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 8.771

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1720

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 3.7785

Estimated Koc: 6005 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water
Executive summary:

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-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

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-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
6 005

Additional information

Various predicted data for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and 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 the KOCWIN 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-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl 2-hydroxybenzoate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4931, 4930, 4927, 4891, 4559, 2716, 541, 63.1, 9.52, 4.09, 3.55 and 3.50 at pH range 0-3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc ranges from 0.5 ± 1.0 to 3.7 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl 2-hydroxybenzoate (CAS no. 87 -22 -9) was estimated. The adsorption coefficient (Koc) value of test substance 2-phenylethyl 2-hydroxybenzoate was estimated to be 6423.77 (Log Koc = 3.807) at pH 5.5 and 5345.11 (Log Koc = 3.727) at pH 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6710, 6700, 6650, 6200, 3690, 736 and 85.8 at pH range 1-4, 5, 6, 7, 8, 9 and 10, respectively (at 25 deg C) (log Koc ranges from 1.933 to 3.826).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), adsorption experiment was conducted for determining the adsorption coefficient (Koc) value of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. The adsorption coefficient (Koc) value of substance 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester was determined to be 9931.1 dimensionless (log Koc = 3.997).

 

On the basis of above overall results for target chemical 2-phenylethyl 2-hydroxybenzoate (from EPI suite, ACD labs,ChemSpider and SciFinder database,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 2-phenylethyl 2-hydroxybenzoateranges from 3.50–6710 indicating that the test chemical 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

[LogKoc: 3.7785]