3-bromoquinoline

Endpoint summary

Description of key information

Biodegradation in water:

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.

Biodegradation in water and sediment:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 3-bromoquinoline (CAS No. 5332 -24 -1).If released in to the environment, 16.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-bromoquinoline in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of test chemical in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 3% (i.e, reported as 2.31 %), indicates that 3-bromoquinoline is not persistent in sediment.

 

Biodegradation in soil:

The half-life period of 3-bromoquinoline (CAS No. 5332 -24 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 80.5 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 3-bromoquinoline in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of 3-bromoquinoline, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation: aquatic / sediment:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 3-bromoquinoline ( cas No. 5332 -24 -1). The bioconcentration factor (BCF) of 3-bromoquinoline was estimated to be 46.37 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3-bromoquinoline is expected to non bioaccumulate in the food chain.

Adsorption / desorption:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Additional information

Biodegradation in water:

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.

 

 

Biodegradation in water and sediment:

 Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 3-bromoquinoline (CAS No. 5332 -24 -1).If released in to the environment, 16.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-bromoquinoline in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of test chemical in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 3% (i.e, reported as 2.31 %), indicates that 3-bromoquinoline is not persistent in sediment.

 

Biodegradation in soil:

The half-life period of 3-bromoquinoline (CAS No. 5332 -24 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 80.5 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 3-bromoquinoline in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of 3-bromoquinoline, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

 

Bioaccumulation: aquatic / sediment:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 3-bromoquinoline ( cas No. 5332 -24 -1). The bioconcentration factor (BCF) of 3-bromoquinoline was estimated to be 46.37 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3-bromoquinoline is expected to non bioaccumulate in the food chain.

 

Similarly using Bio-concentration Factor (v12.1.0.50374) module (ACD (Advanced Chemistry Development)/I-Lab predictive module) Bio-concentration Factor over the entire pH scale of the test substance 3-bromoquinoline estimated to be 11.5, 83.4, 270, 349, 360, and 361 at pH range from 1, 2, 3, 4, and 5-14 respectively. This value indicates that the test substance 3-bromoquinoline was consider to be non-accumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical 3-bromoquinoline (CAS no. 5332 -24 -1) was estimated using Chemspider database. The bioconcentration factor of test substance 3-bromoquino- line was estimated to be 97.57 and 97.67 at pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-bromoquinoline is not expected to bioaccumulate in the food chain.

 

In another predicted report from SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The bioconcentration factor (BCF) of 3-bromoquinoline was estimated to be 1, 6.06, 19.7, 25.4, 26.2 and 26.3 at pH range 1, 2, 3, 4, 5 and 6-10, respectively, (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3-bromoquinoline is not expected to bioaccumulate in the food chain.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance 3-bromoquinoline was estimated to be 14.1 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-bromoquinoline is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-check, 2017) for the read across chemical 1-Azanaphthalene-8-ol (CAS no 148-24-3) Bioaccumulation experiment was conducted. Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of substance 1-Azanaphthalene-8-ol (CAS no 148-24-3) on test organism Cyprinus carpio. Recovery ratio : Test water : 1st concentration area : 97.2 %, 2nd concentration area : 99.0 %, Fish : 73.6 %, - Limit of detection : Test water : 1st Concentration area: 0.0044 mg/L, 2nd concentration area: 0.00044 mg/L, Fish: 0.19 microg/g. 2 Nominal concentrations was used in the study, 1st Concentration area: 0.05 mg/L, 2nd Concentration area: 0.005 mg/L. Dimethyl sulfoxide was used as a vehicle with different concentrations in both nominal test concentrations. The bioconcentration factor (BCF) for substance 1-Azanaphthalene-8-ol was determined according static fish test. The BCF value was observed to be ≤ 4.2 L/kg at dose concentration 0.05 mg/L and ≤ 41 L/kg at dose concentration 0.005 mg/L on test organism Cyprinus carpio during 6 weeks period. Therefore it is concluded that this test chemical is nonbioaccumulative in fish and food chain.

On the basis of available information, the test 3-bromoquinoline (CAS No. 5332 -24 -1) can be considered to be nonbioaccumulative in nature.

Adsorption / desorption:

Predicted data for the target compound 3-bromoquinoline (CAS No. 5332 -24 -1) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Similarly using module (ACD (Advanced Chemistry Development)/I-Lab predictive module) The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 6.47, 33.7, 245, 793, 1025, 1056, 1060 at pH range 0, 1, 2, 3, 4, 5 and 6-14, respectively (log Koc value ranges from 0.8 ± 1.0 to 3.0 ± 1.0. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test substance 3-bromoquinoline was estimated to be 596 L/kg (log Koc = 2.775). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-bromoquinoline has moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline (CAS no. 5332 -24 -1) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance 3-bromoquinoline was estimated to be 923.48 to 924.45 (Log Koc = 2.96) at pH 5.5 and 7.4, respectively. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 11.5, 83.4, 270, 349, 360 and 361 at pH range 1, 2, 3, 4, 5 and 6-10, respectively (log Koc value ranges from 1.060 to 2.557) (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical.The Koc value for chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 3000 dimensionless and log Koc is 3.4 this log Koc value suggests that 1-Azanaphthalene-8-ol is is expected to have slight mobility in soil.  

 

On the basis of above overall results for target chemical 3-bromoquinoline (CAS No. 5332 -24 -1) (from EPI suite, 2017, ACD lab, Scifinder, Comtox, Chemspider) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

On the basis of available information, the test 3-bromoquinoline (CAS No. 5332 -24 -1) can be considered to be not readily biodegradable in nature.