3-bromoquinoline

Biodegradation in water: screening tests

Link to relevant study record(s)

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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according 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 : 3-Bromoquinoline
- Molecular formula : C9H6BrN
- Molecular weight : 208.057 g/mol
- Smiles notation : c12c(ncc(c1)Br)cccc2
- InChl : 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- Substance type: Organic
- Physical state: Liquid

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Details on inoculum:

No data available

Duration of test (contact time):

28 d

Based on:

not specified

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: BOD

Value:

0.222

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 0.222 % degradation by BOD in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 9 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Direct acting epoxides formed after metabolic activation AND SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives AND SN2 >> SN2 at an activated carbon atom AND SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Class 2 (less inert compounds) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Halopyrdines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "h"

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 >> Alkyl phenols OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 173 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 269 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

not readily biodegradable

Conclusions:

The test chemical 3-Bromoquinoline was estimated to be not readily biodegradable in water.

Executive summary:

Biodegradability of 3 -Bromoquinoline (CAS no. 5332 -24 -1) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.222% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 3 -Bromoquinoline was estimated to be not readily biodegradable in water.

Description of key information

Biodegradability of 3 -Bromoquinoline (CAS no. 5332 -24 -1) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.222% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 3 -Bromoquinoline 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 3-Bromoquinoline (CAS No. 5332-24-1) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor 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 chemical 3-Bromoquinoline was estimated. Biodegradability of 3 -Bromoquinoline (CAS no. 5332 -24 -1) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.222% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 3 -Bromoquinoline 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 3-Bromoquinoline 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 the test chemical 3-Bromoquinoline is expected not readily biodegradable.

 

In a supporting weight of evidence study from authoritative databases for RA cas 1- Azanaphthalene-8-ol (CAS no. 148-24-3). Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance 1- Azanaphthalene-8-ol (CAS no. 148-24-3). 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 test substance was determined to 0 % by BOD, TOC, and HPLC parameter in 28 days. Thus, based on percentage degradation, 1-Azanaphthalene-8-ol is considered to be not readily biodegradable in water.

 

Another biodegradation study (from authoritative database J-CHECK, 2017), Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance 1-hydroxy-9,10 -dihydroanthracene-9,10-dione (129-43-1) 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 test substance was determined to 2 % by BOD, 1% by HPLC parameter in 28 days. Thus, based on percentage degradation, 1-hydroxy-9,10-dihydroanthracene-9,10-dione is considered to be not readily biodegradable in water.

 

On the basis of above results for target chemical 3-Bromoquinoline (CAS No. 5332-24-1) (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance authoritative from database J-CHECK, it can be concluded that the test substance 3-Bromoquinoline can be expected to be not readily biodegradable in nature.