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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-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.

Additional information

Adsorption:desorption

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.