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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
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 B (Ready Biodegradability: CO2 Evolution Test)
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.4 with log kow as the primary discriptor.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): Tetrabutylammonium hydrogen sulphate
- Molecular formula (if other than submission substance): C16H36N.HO4S
- Molecular weight (if other than submission substance): 339.537 g/mol
- Smiles notation (if other than submission substance): C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChI: 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: solid
Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge (adaptation not specified)
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
CO2 evolution
Key result
Parameter:
% degradation (CO2 evolution)
Value:
41.2
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 41.2% degradation by CO2 evolution parameter in 28 days.

The prediction was based on dataset comprised from the following descriptors: "CO2 evolution"
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Cationic (quaternary ammonium) surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Ammonium salt by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, single bonds  [N{v+5}] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND Sulfite, linear [-OS(=O)O-] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Ammonium salt AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anion AND Cation AND Quaternary ammonium salt AND Sulfuric acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Anion AND Cation AND Quaternary ammonium salt AND Sulfuric acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR Alcohol OR Alkylthiol OR Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid salt OR Dialkylether OR Ether OR Hydroxy compound OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Thiol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 266 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 362 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical Tetrabutylammonium hydrogen sulphate was estimated to be not readily biodegradable in water.
Executive summary:

Biodegradability of Tetrabutylammonium hydrogen sulphate (CAS no. 32503 -27 -8) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 41.2% degradation by CO2 evolution parameter in 28 days Thus, based on percentage degradation, the test chemical Tetrabutylammonium hydrogen sulphate was estimated to be not readily biodegradable in nature.

Description of key information

Biodegradability of Tetrabutylammonium hydrogen sulphate (CAS no. 32503 -27 -8) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor (2017). Test substance undergoes 41.2% degradation by CO2 evolution parameter in 28 days Thus, based on percentage degradation, the test chemical Tetrabutylammonium hydrogen sulphate was estimated to be not readily biodegradable in nature.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Various predicted data for the test compoundTetrabutylammonium hydrogen sulphate(CAS No. 32503-27-8) and the experimental reports for its read across substance were reviewed for the biodegradation end point, which are summarized as below:

 

In a prediction done by SSS (2017) by using QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical Tetrabutylammonium hydrogen sulphate (CAS no. 32503 -27 -8) was estimated. Test substance undergoes 41.2% degradation by CO2 evolution parameter in 28 days Thus, based on percentage degradation, the test chemical Tetrabutylammonium hydrogen sulphate was estimated to be not readily biodegradable in nature.

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound Tetrabutylammonium hydrogen sulphate (CAS no. 32503 -27 -8) in the presence of mixed populations of environmental microorganisms was estimated. 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 Tetrabutyl ammonium hydrogen sulphate is expected to be not readily biodegradable.

 

Another weight of evidence study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance Tetrapropylammonium bromide (CAS no. 1941 -30 -6) (J-CHECK, 2016). Concentration of inoculum i.e, sludge used was 30 mg/l and initial 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, TOC removal, test mat. analysis and IC parameter in 28 days. Thus, based on percentage degradation, Tetrapropyl ammonium bromide was considered to be not readily biodegradable in nature.

 

In an additional study of read across substance Didecyl dimethyl ammonium chloride (CAS no. 7173-51-5) from authoritative database (J-CHECK, 2016), biodegradation experiment was carried out for 28 days for evaluating the percentage biodegradability of read across substance Didecyl dimethyl ammonium chloride. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) and other guideline "Biodegradation test of a chemical substance using a microorganism etc." provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 0% by BOD, O2 consumption, test mat. analysis and LC-MS parameter in 28 days. Thus, based on percentage degradation, Didecyl dimethyl ammonium chloride was considered to be not readily biodegradable in nature.

 

On the basis of above results for target and read across substance, it can be concluded that the test substanceTetrabutylammonium hydrogen sulphate can be expected to be not readily biodegradable in nature.