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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening tests
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
The supporting QMRF report has been attached
Qualifier:
according to
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Principles of method if other than guideline:
The prediction was done by using OECD QSAR tool box v3.3
GLP compliance:
not specified
Specific details on test material used for the study:
IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
Molecular formula: C6H7ClN2.xH2O4S
Molecular weight:240.6661
substance type: organic
physical state: light grey colored solid powder.
InChI:1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Smiles:S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: % degradation BOD
Value:
1.189
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
Percnet degradation of test chemical 2-chlorobenzene-1,4-diammonium sulphate was determined to be 1.18% on the basis of BOD as parameter in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anilines (amino-para) OR Anilines (Unhindered) OR Inorganic Compound by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as days - weeks by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found AND SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure AND Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] AND Aromatic chloride   [-CL] AND Aromatic-H AND Benzene AND No alert found by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring OR Amide   [-C(=O)-N  or -C(=S)-N] OR Aromatic ether  [-O-aromatic carbon] OR Aromatic-CH OR Aromatic-CH3 OR Biphenyl OR Methyl  [-CH3] OR Naphthalene OR Number of fused 6-carbon aromatic rings OR Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 108 Da

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 162 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
Percent degradation of test chemical 2-chlorobenzene-1,4-diammonium sulphate was determined to be 1.18% on the basis of BOD as parameter and microorganisms as inoculum in 28 days.
Executive summary:

Biodegradability of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by uisng OECD QSAR tool box v3.3 and by considering seven closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical  2-chlorobenzene-1,4-diammonium sulphate was determined to be 1.18% on the basis of BOD as parameter and microorganisms as inoculum in 28 days. On the basis of this percentbiodegrdadability value it is concluded that this test chemical is not readily biodegradable.

Description of key information

Biodegradability of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by uisng OECD QSAR tool box v3.3 and by considering seven closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical  2-chlorobenzene-1,4-diammonium sulphate was determined to be 1.18% on the basis of BOD as parameter and microorganisms as inoculum in 28 days. On the basis of this percentbiodegrdadability value it is concluded that this test chemical is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Two predicted data studies for target chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) and three experimental studies for its structurally similar read across chemical have been conducted to biodegradability of test chemical and their results are summarized below

 

In first weight of evidence study the Biodegradability of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated by using OECD QSAR tool box v3.3 and by considering seven closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 2-chlorobenzene-1,4-diammonium sulphate was determined to be 1.18% on the basis of BOD as parameter and microorganisms as inoculum in 28 days. On the basis of this percent biodegrdadability value it is concluded that this test chemical is not readily biodegradable.

 

Next weight of evidence study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical  2-chlorobenzene-1,4-diammonium sulphate is expected to be not readily biodegradable.

 

Further, in experimental study Biodegradation test was conducted for 14 days for evaluating the percentage biodegradability of read across substance 2-Amino-5-methylbenzenesulfonic acid from authoritative data base (J check, 2017). In this study the Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 0% by O2 consumption & BOD and < 0 % by TOC removal, Test mat. analysis & UV-Vis in 14 days.

 

Similarly another experimental study was conducted for read across chemical from same source mentioned above (J check, 2017) in this study Biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Sulfanilic acid. Concentration of inoculum i.e, sludge used was 100 mg/l and initial test substance conc. used in the study was 30 mg/l. The percentage degradation of read across substance was determined to be 3% by BOD, 4% by TOC removal and 1% by HPLC in 28 days.

 

Last weight of evidence study was also done from authoritative database (J check, 2017) for read across chemical in this study the Biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 2-Amino-5-chloro-4 -methylbenzene sulfonic acid. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of red across substance was determined to be 0% by O2 consumption & BOD, 2% by TOC removal and < 0% by Test mat. analysis & UV-Vis in 14 days.

 

By considering results of all the studies mentioned above it is observed that all the studies have shown percent biodegradability very low therefore it can be concluded that target chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) is not readily biodegradable.