Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

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.
Qualifier:
according to guideline
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
Specific details on test material used for the study:
- Name of test material : 3-phenylpropanoyl chloride- Molecular formula : C9H9ClO- Molecular weight : 168.622 g/mol- Smiles notation : c1cc(CCC(Cl)=O)ccc1- InChl : 1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2- Substance type: Organic- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
56.44 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.7516 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(CCc(cccc1)c1)CL

CHEM : Benzenepropanoyl chloride

MOL FOR: C9 H9 CL1 O1

MOL WT : 168.62

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.288

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3563

Fragment Correction(s):

1 Misc (C=O) Group (aliphatic attach).... : -1.6047

Corrected Log Koc .................................. : 1.7516

Estimated Koc: 56.44 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
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.
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 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.

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 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.

Key value for chemical safety assessment

Koc at 20 °C:
56.44

Additional information

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.

[LogKoc: 1.7516]