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EC number: 204-567-7 | CAS number: 122-70-3
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption
Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3) (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677). This Koc value indicates that the substance 2-phenylethyl propanoate has moderate sorption to soil and sediment and therefore have slow migration to ground water.
Additional information
Adsorption/desorption
Experimental study and predicted data for the target compound 2-phenylethyl propanoate (CAS No. 122-70-3) and various supporting studies for its read across substance were reviewed for the adsorption end point which are summarized as below:
In an experimental key study from authoritative database (HSDB, 2017),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677).
In a prediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 2-phenylethyl propanoate was estimated to be 398.5 L/kg (log Koc=2.6004) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl propanoate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 826 (log Koc= 2.9 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
In a supporting study (UERL, Report no. 103-37-7/01/2015/KOC, 2015) for the read across chemical Benzyl butyrate (CAS no.103-37-7), the adsorption coefficient Koc in soil and in sewage sludge of the read across Benzyl butyrate was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to estimated Koc range of the read across substance Benzyl butyrate and generalized calibration graph was prepared. The reference substances were 4-chloroaniline, 4-methylaniline, N methylaniline, 2-Nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide, phenanthrene having Koc value ranging from 1.239 to 4.09.The Log Koc value of Benzyl butyrate was determined to be 3.323± 0.0005 at 25°C.
For the another read across chemical Propylbenzene (CAS no. 103-65-1) from authoritative database (HSDB, 2017), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Propylbenzene. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance Propylbenzene was estimated to be 955 (Log Koc = 2.98).
On the basis of above overall results for target chemical 2 -phenylethyl propanoate (from authoritative database HSDB, EPI suite and ACD labs,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 propanoate ranges from 476 –398.5 indicating that the test chemical 2-phenylethyl propanoate has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
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