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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:
Prediction was done using OECD QSAR tool box v.3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 4-chloro-1-methylpiperidinium chloride
- IUPAC name: 4-chloro-1-methylpiperidin-1-ium chloride
- Molecular formula: C6H13Cl2N
- Molecular weight: 170.0817 g/mole
- Smiles : CN1CCC(CC1)Cl.Cl
- Inchl: 1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
- Substance type: Organic
- Physical state: Solid crystal powder (White - Slightly pale yellow)
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Parameter:
other: BOD
Value:
1
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aliphatic Amines by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  by Protein binding by OASIS v1.3

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides by Protein binding by OECD

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR No alert found OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and related >> Epoxides by DNA binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 153 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 196 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days.Since percentage of biodegradation is very less this chemical is considered as not readily biodeegradable.
Executive summary:

Biodegrdability of test chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) is predicted using OECD QSAR tool box v.3.3using log Kow as primary descriptor. The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days. Since percentage of biodegradation is very less this chemical is considered as not readily biodeegradable.

Description of key information

Biodegrdability of test chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) is predicted using OECD QSAR tool box v.3.3using log Kow as primary descriptor. The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days. Since percentage of biodegradation is very less this chemical is considered as not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Predicted data for the target compound methyl chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) 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 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) is predicted using OECD QSAR tool box v.3.3using log Kow as primary descriptor. The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days. Since percentage of biodegradation is very less this chemical is considered as not readily biodegradable.

In another prediction done using Estimation Programs Interface Suite (EPI suite, 2017) the biodegradation potential of the test chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -0) 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 chemical4-chloro-1-methylpiperidinium chloride is not readily biodegradable.

In a supporting weight of evidence study from authoritative database of read across chemical chlorocyclohexane (CAS no. 542-18-7) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. The percent biodegradation of read across chemical determined was 0% by BOD parameter in 14 days so it is concluded that this read across chemical is not readily biodegradable.

In another supporting weight of evidence study from authoritative database (J Check) of read across chemical 1-methyl-diethylenediamine (CAS no. 109-01-3) biodegradation test was conducted by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using O2 Consumption, DOC removal and test material analysis by HPLC parameters. The initial concentration of read across chemical was 100 mg/L. The percent biodegradation of read across chemical determined was 0% by all three parameter mentioned above in 28 days so it is concluded that read across chemical 1-methyl-diethylenediamine is not readily biodegradable.

On the basis of above results for target chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -0) from (EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across chemicals ( from authoritative database) the target chemical 4-chloro-1-methylpiperidinium chloride can be expected to be not readily biodegradable.