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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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: Modelling 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:
- IUPAC name: 3-phenylpropanoic acid
- Molecular formula: C9H10O2
- Molecular weight: 150.176 g/mol
- Smiles: c1(CCC(O)=O)ccccc1
- InChI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- Substance type: Organic
- Physical state: solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
53.88 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=1.731 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

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

CHEM : Benzenepropanoic acid

MOL FOR: C9 H10 O2

Koc may be sensitive to pH!

--------------------------- 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):

* Organic Acid (-CO-OH) ............... : -1.6249

Corrected Log Koc .................................. : 1.7314

Estimated Koc: 53.88 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 3-phenylpropanoic acid was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 53.88 L/kg(log Koc=1.73) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3-phenylpropanoic acid has a Low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 3-phenylpropanoic acid was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 53.88 L/kg(log Koc=1.73)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3-phenylpropanoic acid has a Low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 3-phenylpropanoic acid was estimated using EPI suite  KOCWIN model (v2.00) as Koc 53.88 L/kg (log Koc = 1.73)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3-phenylpropanoic acid has a Low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
53.88

Additional information

Four studies including predicted data and experimental studies for adsorption (KOC) endpoint of target chemical 3-phenylpropanoic acid (Cas no. 501-52-0) with relevant read across which is structurally similar to target were summarized as follows:

 

First study from prediction done using KOCWIN model (v2.00) of EPI suite indicate the Soil Adsorption Coefficient i.e Koc value of 3-phenylpropanoic acid was estimated as Koc 53.88 L/kg(log Koc=1.73)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3-phenylpropanoic acid has a Low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.

And study from Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 3-phenylpropanoic acid was estimated to be 94.7 (Log koc-1.976) at pH 1, 94.5 (Log koc-1.97) at pH 2, 92.7 (Log koc-1.96 at pH 3, 77.5 (Log koc-1.88) at pH 4, 29.4  (Log koc-1.468) at pH 5, 4.09 (Log koc-0.611) at pH 6 and 1 (Log koc-0) at pH 7  -10 and temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance 3-phenylpropanoic acid has negligible to low sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Whereas result from Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 3-phenylpropanoic acid was estimated to be 35.85 (log koc: 1.55) at pH 5.5 and  temp.25 deg.C this Koc value indicates that the substance 3-phenylpropanoic acid has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Above all prediction results for target chemical supported by experimental data of read across Benzyl butyrate(CAS No.103-37-7) which suggest The adsorption coefficient Koc in soil and in sewage sludge Benzyl butyrate(CAS No. 103-37-7)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 Kocrange of the test substance and generalized calibration graph was prepared. The reference substances were4-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 Kocvalue was found tobe3.323± 0.0005at 25°C.(UERL laboratory;2017)

Thus all available studies for adsorption endpoint concluded that the test substance 3-phenylpropanoic acid (Cas no. 501-52-0) is expected to have high mobility in soil and sediment compartment.

[LogKoc: 1.73]