3-amino-5-hydroxynaphthalene-2,7-disulphonic acid

Adsorption / desorption

Link to relevant study record(s)

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

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 of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder

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 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc= 0).

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ( CAS no. 90 -40 -4) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 dimensionless (log Koc= 0). This log 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ( CAS no. 90 -40 -4) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 dimensionless (log Koc= 0). This log 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

Various predicted data for the target compound 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ( CAS no. 90-40-4) and a supporting weight of evidence study of its read across chemical were reviewed for the adsorption end point which are summarized as below:

The Soil Adsorption Coefficient i.e Koc value of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ( CAS no. 90 -40 -4) was estimated using Adsorption Coefficient module (v12.1.0.50374) of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module program as Koc 1 dimensionless (log Koc= 0). This log Koc value indicates that the test substance has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 

Next prediction done by using Sci Finder database of ACS ( American Chemical Society, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS no. 90-40-4) was estimated to be 1 ( log Koc =0) at pH 1-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid has negligible sorption to soil and sediment therefore have rapid migration to ground water.

 

Another prediction done by using Chemspider-ACD/Phy chem suite the soil adsorption co-efficient i.e., Koc value of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS no.90-40-4) was estimated to be 1 ( log Koc=0) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid has negligible sorption to soil and sediment and therefore rapid migration to ground water.

 

One more predicted value obtained 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-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS no. 90-40-4) was estimated to be 115 L/kg (log Koc = 2.06) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database ( HSDB, 2017) The Koc value for read across chemical disodium 7-hydroxy-8-[(E)-2-phenyldiazen-1-yl]naphthalene-1,3-disulfonate (CAS no.1936-15-8) is estimated by using using estimated log Kow -4.56 and regression derived eqation. The estimated Koc value is 0 dimensionless and log Koc is infinity this log  Koc value suggests that disodium 7-hydroxy-8-[(E)-2-phenyldiazen-1-yl]naphthalene-1,3-disulfonate is expected  to have negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (from ACD labs, SciFinder, ChemSpider database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid ranges from 1 to115 dimensionless ( log Koc range= 0 to 2.06) indicating that the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid has a negligible to low sorption to soil and sediment and therefore have a rapid to moderate migration potential to groundwater.

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[LogKoc: 0.0]