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EC number: 211-443-6 | CAS number: 645-45-4
Endpoint summary
Administrative data
Description of key information
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 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). The soil adsorption coefficient i.e Koc value of 3-phenylpropanoyl chloride was estimated to be 56.44 L/kg (log Koc=1.7516) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Adsorption / desorption
Various predicted data for the target compound 3-phenylpropanoyl chloride(CAS No. 645-45-4) and the supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:
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 3-phenylpropanoyl chloride was estimated to be 56.44 L/kg (log Koc=1.7516) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 3-phenylpropanoyl chloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 658 (log Koc = 2.8 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 3-phenylpropanoyl chloride has a moderate sorption to soil and therefore have slow migration potential to groundwater.
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) was estimated. The adsorption coefficient (Koc) value of substance 3-phenylpropanoyl chloride was estimated to be 686.16 (log Koc = 2.836) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 3-phenylpropanoyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical3-phenylpropanoyl chloride (CAS No. 645 -45 -4)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 3-phenylpropanoyl chloride was estimated to be 370 (log Koc = 2.568) (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) was estimated to be 57.4 L/kg (log Koc = 1.758) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In a supporting weight of evidence study for the read across chemical Ethylbenzene (CAS no. 100-41-4) from authoritative database (HSDB, 2017),the Koc value for chemical ethylbenzene (CAS 100-41-4) is 257 and log Koc is 2.409. This Log Koc value suggests that ethylbenzene have low sorption to soil and sediment and moderate migration potential to ground water.
For the read across chemical Benzyl acetate (CAS no. 140-11-4), the Koc value for chemical benzyl acetate (CAS no. 140-11-4) estimated by using log Kow of 1.96 and regression derived equation was 180 and log Koc is 2.255. This log Koc value suggests that benzyl acetate is expected to have moderate mobility in soil and slow migration potential to groundwater.
On the basis of above overall results for target chemical3-phenylpropanoyl chloride(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from HSDB, it can be concluded that the Koc value of test substance 3-phenylpropanoyl chloride ranges from 56.44 –686.16 indicating that the test chemical has a moderate to low sorption to soil and sediment and therefore have a slow to moderate migration potential to groundwater.
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