4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-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 test material: 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid
- IUPAC name: 4-amino-3,6-bis[(E)-2-[4-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl]-5-hydroxynaphthalene -2,7-disulfonic acid
- Molecular formula: C40H29Cl2N15O19S6
- Molecular weight: 1287.0571 g/mole
- Smiles : c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)Cl)Nc3ccc(c(c3)S(=O)(=O)O)/N=N/c4c(cc5cc(c(c(c5c4N)O)/N=N/c6ccc(cc6S(=O)(=O)O) Nc7nc (nc(n7)Cl)Nc8cccc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81 (71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)/b56-54+,57-55+
- Substance type: Organic
- Physical state: 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-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic 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-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5) 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-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid has a negligible sorption to soil and therefore has rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5) 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-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid has a negligible sorption to soil and therefore has 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 of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5) were reviewed for the Adsorption end points which are summarized as below.

In first weight of evidence study the Soil Adsorption Coefficient i.e Koc value of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development (ACD)/I-lab predictive module as Koc 1.0 dimensionless (log Koc= 0.0).

 

Next weight of evidence study was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid was estimated to be 1.0 dimensionless ( log Koc = 0.0) at pH 1-10 at temperature 25 deg.c.

 

Last weight of evidence study was done by Using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry (RCS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test substance 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid  was estimated to be 1.0 dimensionless (log Koc= 0.0) at pH 5.5 and 7.4 and temperature 25 deg.C

 

On the basis of above results for target chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357 -74 -5)(from ACD labs, Scifinder, and Chemspider, 2017) it can be concluded that the log Koc value of test substance is 0.0 dimensionless indicating that the chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid (CAS no.51357-74 -5) has negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

[LogKoc: 0.0]