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Adsorption / desorption

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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:
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: 2-furoic acid
- IUPAC name: furan-2-carboxylic acid
- Molecular formula: C5H4O3
- Molecular weight: 112.084 g/mole
- Smiles : c1(C(O)=O)ccco1
- Inchl: 1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
- Substance type: Organic
- Physical state: Solid powder (Creamish white)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
9.083 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 0.9582 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(O)c(occ1)c1

CHEM : 2-Furancarboxylic acid

MOL FOR: C5 H4 O3

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 3.805

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.5831

Fragment Correction(s):

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

Corrected Log Koc .................................. : 0.9582

Estimated Koc: 9.083 L/kg <===========

Conclusions:
The soil Adsorption Coefficient i.e Koc value of 2-furoic acid (CAS No. 88-14-2) was estimated as 9.083 L/kg (log Koc = 0.9582) by means of MCI method. The results indicate that the chemical 2-furoic acid is likely to show negligible of sorption to soil and sediment and show rapid migration to groundwater.
Executive summary:

The soil adsorption coefficient i.e Koc value of 2-furoic acid (CAS No.  88-14-2) was estimated to be 9.083 L/kg (log Koc = 0.9582) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-furoic acid has a negligible of sorption to soil and sediment and show rapid migration to groundwater.

Description of key information

The soil adsorption coefficient i.e Koc value of 2-furoic acid (CAS No.  88-14-2) was estimated to be 9.083 L/kg (log Koc = 0.9582) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-furoic acid has a negligible of sorption to soil and sediment and show rapid migration to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
9.083

Additional information

Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the adsorption/desorption of 2-furoic acid (CAS No. 88-14-2) in environment is summariezed below:

Estimated data generated using the EPI Suite model developed by the USEPA.The soil adsorption coefficient i.e Koc value of 2-furoic acid (CAS No.  88-14-2) was estimated to be 9.083 L/kg (log Koc = 0.9582) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-furoic acid has a negligible of sorption to soil and sediment and show rapid migration to groundwater.

Similar estimated data for the target chemical from ACD (Advanced Chemistry Development)/I-Lab predictive module.The Soil Adsorption Coefficient i.e Koc value of test substance 2-furoic acid (CAS No.  88-14-2) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc-6.76 - 52.8 (log Koc=0.8 ± 1.0-1.7 ± 1.0).. This Koc value indicates that the 2-furoic acid has a low to negligible sorption to soil and therefore have moderate to rapid migration potential to groundwater.

Another supporting estmated data for the target chemical 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 2-furoic acid was estimated to be 41.2 L/kg .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-furoic acid is mobile in soil.

The estimated data for the target chemical is supported by the experimental study of structurally similar read across

2-furaldehyde (CAS: 98-01-1) from different handbooks and publications suggests that The Koc of 2-furaldehyde is estimated as 40 , using a log Kow of 0.41(1) and a regression-derived equation. According to a classification scheme, this estimated Koc value suggests that 2-furaldehyde is expected to have very high mobility in soil.

Further it is supported by another experimental study ofstructurally similar read across Furfuryl alcohol (CAS: 98-00-0) from handbooks and publications indicates that The Koc of furfuryl alcohol is estimated as 34, using a log Kow of 0.28 and a regression-derived equation. According to a classification scheme, this estimated Koc value suggests that furfuryl alcohol is expected to have very high mobility in soil. The pKa of furfuryl alcohol is 9.55, indicating that this compound will primarily exist in its neutral form in the environment.

On the basis of above results for target chemical 2-furoic acid (CAS No.  88-14-2) (from EPI suite, ACD LABC, COMPTOX) and for its read across chemical (from handbooks and publications) it can be concluded that the chemical 2-furoic acid (CAS No.  88-14-2) shows negligible of sorption to soil and sediment and show rapid migration to groundwater.

[LogKoc: 0.9582]