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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

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Administrative data

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
no
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name of test material: sodium benzenesulfinate
- Molecular formula (if other than submission substance): C6H6O2S.Na
- Molecular weight (if other than submission substance): 164.16 g/mol
- Smiles notation (if other than submission substance): c1(ccccc1)S(=O)[O-].[Na+]
- InChI: 1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
no
Analytical monitoring:
no
Type:
Koc
Value:
23.8 dimensionless
pH:
1
Remarks on result:
other: log Koc 1.4
Type:
Koc
Value:
6.34 dimensionless
pH:
2
Remarks on result:
other: log Koc 0.80
Type:
Koc
Value:
1 dimensionless
Remarks on result:
other: at pH range 3-14
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance Sodium benzenesulfinate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 23.8 (log Koc=1.4) at pH 1,Koc 6.34 (Log Koc= 0.8) at pH range 2 and Koc 1 (Log Koc=0) at pH range 3-14.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance Sodium benzenesulfinate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 23.8 (log Koc=1.4) at pH 1,Koc 6.34 (Log Koc= 0.8) at pH range 2 and Koc 1 (Log Koc=0) at pH range 3-14. This Koc value indicates that the test substance has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance Sodium benzenesulfinate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 23.8 (log Koc=1.4) at pH 1,Koc 6.34 (Log Koc= 0.8) at pH range 2 and Koc 1 (Log Koc=0) at pH range 3-14. This Koc value indicates that the test substance has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
1

Additional information

Two results including different predicted data from validated models for adsorption (KOC) endpoint of target chemical Sodium benzenesulfinate (Cas no. 873-55-2) were summarized as follows:

 First prediction done by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Adsorption Coefficient module (v12.1.0.50374) module; 2017 indicate the adsorption coefficient (KOC) of the test substance Sodium benzenesulfinate estimated to be Koc 23.8 (log Koc=1.4) at pH 1,Koc 6.34 (Log Koc= 0.8) at pH range 2 and Koc 1 (Log Koc=0) at pH range 3-14. This Koc value indicates that the test substance has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 Above prediction assist by result 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) indicate  the adsorption coefficient i.e KOC for test substance Sodium benzenesulfinate was estimated to be 57 L/kg.The predicted KOC result based on the 5 OECD principles.Thus based on the result it is concluded that the test substance Sodium benzenesulfinate is highly mobile in soil compartment.

Thus based on the above information for adsorption endpoint, it can be concluded that the test substance Sodium benzenesulfinate (Cas no. 873-55-2) is expected to be highly mobile in soil compartment.

[LogKoc: 0.0]