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EC number: 241-680-0 | CAS number: 17691-19-9
Endpoint summary
Administrative data
Description of key information
Hydrolysis:
The half life of hydrolysis of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was estimated by using OECD QSAR tool box v3.4 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.
Biodegradation in water:
Biodegradability of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no.17691 -19 -9) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.3% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not readily biodegradable.
Bioaccumulation : Aquatic/ sediments:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.
Adsorption:
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.
Additional information
Hydrolysis:
The half life of hydrolysis of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) was estimated by using OECD QSAR tool box v3.4 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate was estimated to be 200 days. On the basis of this half life value it is concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not hydrolysable.
The above prediction was supported by experimental data summarized in Hazardous substance database for 3-Nitrotoluene , U.S National Library of Medicine 2017 for structurally similar read across substance3 -Nitrotoluene (99 -08 -1).
The test chemical 3-Nitrotoluene (CAS no. (99-08-1) is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this test chemical is not hydrolysable.
On the basis of the studies mentioned above it is concluded that half life of test chemical
Sodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9)was 200 days. By considering half life value it is concluded that this test chemical is not hydrolysable and other both experimental studies of read across chemical also support it.
Biodegradation in water:
Various predicted data for the target compoundSodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
Biodegradability of test chemical Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no.17691 -19 -9) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.3% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical Sodium 4-chloro-3-nitrobenzenesulphonate is not readily biodegradable.
The above prediction was supported by experimental data summarized in Chemosphere , Vol 28 , pp 2203-2236 1994 for the structurally similar read across substance Sodium [1,1'-biphenyl]-4-sulphonate (2217-82-5).
The test chemical Sodium [1,1'-biphenyl]-4-sulphonate when subjected for biodegradation test , showed less then 20% biodegradation . Hence, Sodium [1,1'-biphenyl]-4-sulphonate can be considered as not readily biodegradable .
The above experimental data was further supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for structurally similar read across substance Sodium 3-nitrobenzenesulphonate (CAS:127-68-4).
The test material Sodium 3-nitrobenzenesulfonate of initial concentration (100 mg/l) when subjected to activated sludge (30mg/l) for two weeks to evaluate biodegradation potential , the biodegradation percentage was observed to be 4.6, Hence, On the basis of above result Sodium 3 nitrobenzenesulfonate is considered to be not readily biodegradable.
On the basis of above results for target chemical4-chloro-3-nitrobenzenesulphonate(from OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK & Chemosphere , Vol 28 , pp 2203-2236 1994), it can be concluded that the test substance4-chloro-3-nitrobenzenesulphonatecan be expected to be not readily biodegradable in nature.
Bioaccumulation : Aquatic/ sediments
Various predicted data for the target compoundSodium 4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below.
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for Sodium 4-chloro-3-nitrobenzenesulphonate (CAS No. 17691-19-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 4-chloro-3-nitrobenzenesulphonate is non bioaccumulative in food chain.
Another prediction was used for the estimation of bioaccumulation potential of test chemical , 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 bioaccumulation i.e BCF for test substance Sodium 4-chloro-3-nitrobenzenesulphonate (CAS no.17691 -19 -9) was estimated to be 3.58 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Sodium 4-chloro-3-nitrobenzenesulphonate is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.
The above predicted data was supported by experimental data summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for structurally similar read across substance Sodium 3-nitrobenzenesulphonate (CAS:127-68-4).
The test material Sodium 3-nitrobenzenesulfonate was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks with Nominal concentrations 1st Concentration area: 1.0 mg/l(w/v), 2nd Concentration area: 0.1 mg/l. The observed BCF value was considered to be in the range of <=0.5 – 1.6 . Hence, Sodium 3-nitrobenzenesulfonate was considered to be not bio-accumulative.
The above experimental data was further supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for structurally similar read across substance 4-Chloro-3-nitrobenzenesulfonamide (CAS:97-09-6).
4-chloro-3-nitrobenzenesulfonamide when subjected for the evaluation of bio-accumulation potential on aquatic organisms gave an estimated BCF value of 1.9 suggests that 4-chloro-3 nitrobenzene sulfonamide will not bioaccumulate in aquatic organisms.
On the basis of above results for target chemical4-chloro-3-nitrobenzenesulphonate ( CAS no. 17691 -19 -9) (from EPI suite,and CompTox Chemistry Dashboard, 2017) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the BCF value of test substanceSodium 4-chloro-3-nitrobenzenesulphonateranges from 1.0 – 4.61 which does not exceed the bioconcentration threshold of 2000, indicating that the chemicalSodium 4-chloro-3-nitrobenzenesulphonateis not expected to bioaccumulate in the food chain.
Adsorption:
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 fingerprintsof 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 inHazardous substance database for 4-Chloro-3- nitrobenzene sulfonamide , U.S National Library of Medicine 2017 for the structurally similar read across substance4-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) and HSDB for structually similar read across substance , 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.
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