Sodium 4-chloro-3-nitrobenzenesulphonate

Adsorption / desorption

Link to relevant study record(s)

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:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

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 the test material: Sodium 4-chloro-3-nitrobenzenesulphonate
- IUPAC Name : sodium 4-chloro-3-nitrobenzene-1-sulfonate
- Molecular formula: C6H4ClNO5SNa
- Molecular weight: 259.601 g/mol
- Smiles: S(=O)(=O)([O-])c1cc([N+]([O-])=O)c(Cl)cc1.[Na+]
- InChI: 1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid powder (Off white to pale yellow)

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

25.45 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.4057 (estimated by MCI method)

Transformation products:

not specified

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) was estimated using EPI suite KOCWIN Program (v2.00) as 25.45 L/kg (log Koc= 1.4057) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate has negligible sorption to soil and therefore test chemical has rapid migration potential to ground water.

Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) was estimated using EPI suite KOCWIN Program (v2.00) as 25.45 L/kg (log Koc= 1.4057) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate has negligible sorption to soil and therefore test chemical has rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) was estimated using EPI suite KOCWIN Program (v2.00) as 25.45 L/kg (log Koc= 1.4057) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate has negligible sorption to soil and therefore test chemical has rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

25.45

Additional information

Various predicted data for the target compound4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9)and supporting weight of evidence study were reviewed for the adsorption end point which are summarized as below:

 The Soil Adsorption Coefficient i.e. Koc value of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) was estimated using EPI suite KOCWIN Program (v2.00) as 25.45 L/kg (log Koc= 1.4057) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate has negligible sorption to soil and therefore test chemical has rapid migration potential to ground water.

The above prediction was further supported by another estimation , 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 Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no. 17691 -19 -9) was estimated to be 28.0 L/kg (log Koc = 1.4771) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Sodium 4-chloro-3-nitrobenzenesulphonate has a Negligible sorption to soil and sediment, rapid migration to ground water.

The above predictions were further supported by experimental data summarized in Hazardous substance database for 4-Chloro-3- nitrobenzene sulfonamide , U.S National Library of Medicine 2017 for the structurally similar read across substance 4-Chloro-3-nitrobenzenesulfonamide (97 -09 -6)

The Koc of 4-chloro-3-nitrobenzenesulfonamide is estimated as approximately 54 , the log Koc was calculated to be 1.732 . Hence, based on the log Koc value the test chemical is considered to haveLow sorption to soil and sediment, moderate migration to ground water

On the basis of above overall results for target chemicalSodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) (from EPI suiteand CompTox Chemistry Dashboard,2017) , it can be concluded that the log Koc value of test substanceSodium 4-chloro-3-nitrobenzenesulphonatewas predicted to be 1.4 -1.7 indicating that the test chemicalSodium 4-chloro-3-nitrobenzenesulphonatehas Negligible to low sorption to soil and sediment, rapid to moderate migration to ground water.

 

[LogKoc: 1.4057]