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EC number: 254-529-9 | CAS number: 39577-43-0
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- 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:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula :C13H18Cl2N2
- Molecular weight :273.205 g/mol
- Smiles notation : N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- Substance type:Organic
- Physical state:Solid - 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: BOD
- Value:
- 0.767
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.76% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS no. 39577 -43 -0) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 0.76% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine was estimated to be not readily biodegradable in water.
Reference
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 (
not "h")
)
)
and "i" )
and ("j"
and "k" )
)
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 SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR
SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by
OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl
halides by Protein binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as weeks - months 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 7) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 254
Da
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 479
Da
Description of key information
Biodegradability of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS no. 39577 -43 -0) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 0.76% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS No. 39577-43-0) and various supporting weight of evidence studies for its read across substances were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine(CAS No. 39577-43-0) was estimated.Test substance undergoes 0.76% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine (CAS No. 39577-43-0) 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 chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 9 -(2 -carboxyphenyl)-3,6 -bis(diethylamino) xanthenium chloride (CAS no. 81 -88 -9), biodegradation in water screening test is conducted for 4 weeks (28 days) for evaluating the biodegradability of read across substance 9 -(2 -carboxyphenyl)-3,6 -bis(diethylamino)xanthenium chloride. Concentration of inoculum i.e, sludge was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance is determined to be 0, 2 and 7% degradation by BOD, TOC removal and UV-Vis parameter in 28 days. Thus, based on percentage degradation, substance 9 -(2 -carboxyphenyl)-3,6 -bis (diethylamino)xanthenium chloride is considered to be not readily biodegradable in nature.
For the another read chemical 4,4'-methylenebis(N,N-dimethylaniline) (CAS no. 101-61-1), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4,4'-methylenebis(N,N-dimethylaniline) (J-CHECK, 2017). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 0 and 1% degradation by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 4,4'-methylenebis(N,N-dimethyl aniline) is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine(CAS No. 39577-43-0)(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine can be expected to be not readily biodegradable in nature.
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