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Environmental fate & pathways

Adsorption / desorption

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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)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from Authoritative database.
Qualifier:
according to
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:
not specified
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name (IUPAC): 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C16H13NO7S2
- Molecular weight: 395.4107 g/mol
- Smiles notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
- InChl : 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
- Substance type: Organic
- Physical state: light grey coloured crystalline solid
Radiolabelling:
not specified
Test temperature:
25oC
Analytical monitoring:
not specified
Type:
Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other: Log Koc= 0.0 at pH range 0-14
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0.0).
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no. 25251-42-7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0.0). This log Koc value indicates that the test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid 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 substance4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid( CAS no. 25251-42-7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0.0). This log Koc value indicates that the test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid 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

Various predicted data for the target compound 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no. 25251-42-7) were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e Koc value of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no. 25251-42-7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 as Koc 1.0 dimensionless (log Koc= 0.0).

In a prediction done by using Sci Finder database of ACS (American Chemical Society, 2017) to estimate soil adsorption co-efficient i.e., Koc value of test chemical 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no.25251-42-7) was estimated to be 1.0 dimensionless ( log Koc = 0.0) at pH 1-10 at temperature 25 deg.C.

Another prediction done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no 25251-42-7) was estimated to be 1.0 dimensionless (log Koc= 0.0) at pH 5.5 and 7.4 and temperature 25 deg. C.

Last prediction done 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 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no.25251-42-7) was estimated to be 96.6 L/kg (log Koc = 1.98) it is based on the 5 OECD principles.

On the basis of above results for target chemical substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS no. 25251-42-7) (from ACD labs, Sci Finder database, Chemspider and Comptox Chemistry dashboard 2017) it can be concluded that the Koc value of test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid ranges from 1 to 96.6 dimensionless (log Koc range =0.0 – 1.9) Thus by considering log Koc value range it is concluded that the test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.

[LogKoc: 0.0]