Butane-1,2,3,4-tetracarboxylic acid

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical Butane-1,2,3,4-tetracarboxylic acid is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The predicted value for biodegradation is 86 % by BOD parameter in 28 days therefore, it is concluded that this test chemical Butane-1,2,3,4 -tetracarboxylic acid is readily biodegradable.

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 butane-1,2,3,4-tetracarboxylic acid (CAS No.  1703-58-8). If released in to the environment, 21.2 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of chemical Butane-1,2,3,4 -tetracarboxylic acid in water is estimated to be 2.329 days (55.9 hrs). The half-life ( 2.329 days estimted by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of butane-1,2,3,4-tetracarboxylic acid in sediment is estimated to be 20.95 days ( 503 hrs) indicates that Butane-1,2,3,4 -tetracarboxylic acid is not persistent in sediment.

Biodegradation in Soil :

The half-life period of Butane-1,2,3,4- tetracarboxylic acid (CAS No.1703 -58 -8) 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, 78.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Butane-1,2,3,4 -tetracarboxylic acid in soil is estimated to be 4.66 days (112 hrs). Based on this half-life value of Butane-1,2,3,4 -tetracarboxylic acid , it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation:

Bioaccumulation in aquatic and sediments:

The BCF value of test chemical butane-1,2,3,4-tetracarboxylic acid( CAS no. 1703 -58 -8) estimated by EPI suite v. 4.11 by BCFBAF Program (v3.01) is 3.162 L/ kg. This value is far less than 2000 criteria so it is concluded that this test chemical in non bioaccumulative.

Transport and Distribution:

Adsorption and Desorption:

The Soil Adsorption Coefficient i.e Koc value of test substance Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc= 0). This log Koc value indicates that the test substance has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for the target compound Butane-1,2,3,4-tetracarboxylic acid (CAS No. 1703 -58 -8) 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 Butane-1,2,3,4-tetracarboxylic acid is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The predicted value for biodegradation is 86 % by BOD parameter in 28 days therefore, it is concluded that this test chemical Butane-1,2,3,4 -tetracarboxylic acid is readily biodegradable.

In a another prediction using the Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Butane-1,2,3,4- tetracarboxylic acid ( CAS no. 1703 -58 -8) 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 chemical butane-1,2,3,4-tetracarboxylic acid is expected to be readily biodegradable.

In supporting weight of evidence study from seconadry source ( J check) 2017 for read across chemical 1,10 -Decanedioic acid ( CAS no. 111 -20 -6) the experiment was carried out to test biodegradability by taking three parameters into consideration namely BOD, TOC and HPLC. The inoculums used for this experiment was activated sludge at 30mg/Concentration. The initial concentration of read across chemical taken was 100 mg/L.The biodegradability test was carried out for 28 days. The percent biodegradation of read across chemical obtained was 89 % by BOD parameter and 100% by parameter TOC and HPLC. All percentages are high, so it is concluded that read across chemical 1, 10-Decanedioic acid is readily biodegradable.

On the basis of above results of target chemical Butane-1,2, 3,4 -tetracarboxylic acid ( From OECD QSAR tool box. v3.3 and EPI suite, 2017 ) and for its read across substance from seconadary source it can be concluded that the target chemical Butane-1, 2, 3, 4- tetracarboxylic acid isexpected to be 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 butane-1,2,3,4-tetracarboxylic acid (CAS No.  1703-58-8). If released in to the environment, 21.2 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of chemical Butane-1,2,3,4 -tetracarboxylic acid in water is estimated to be 2.329 days (55.9 hrs). The half-life ( 2.329 days estimted by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of butane-1,2,3,4-tetracarboxylic acid in sediment is estimated to be 20.95 days ( 503 hrs) indicates that Butane-1,2,3,4 -tetracarboxylic acid is not persistent in sediment.

Biodegradation in Soil :

The half-life period of Butane-1,2,3,4- tetracarboxylic acid (CAS No.1703 -58 -8) 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, 78.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Butane-1,2,3,4 -tetracarboxylic acid in soil is estimated to be 4.66 days (112 hrs). Based on this half-life value of Butane-1,2,3,4 -tetracarboxylic acid , it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation:

Bioaccumulation in aqatic /sediment:

Various predicted data for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) and supporting weight of evidence studies for its read across substances were revied for bioaccumulation endpoints which are summerized as below.

In a prediction done using EPI suite v. 4.11 by BCFBAF Program (v3.01) BCF value of test chemical Butane-1,2,3,4-tetracarboxylic acid (CAS no. 1703 -58 -8) estimated is 3.162 L/ kg. This value is far less than 2000 criteria so it is concluded that this test chemical in non bioaccumulative.

In another prediction done using Bio-concentration Factor (v12.1.0.50374) module ( ACD Advanced chemistry development) I-lab predictive module, 2017 Bio-concentration Factor (BCF) over the entire pH scale of the test chemical Butane-1,2,3,4 -tetracarboxylic acid was estimated to be 1 dimensionless.

Another predicted data was estimated from Sci Finder database ( American chemical society ( ACS), 2017) the bio concentration factor ( BCF) for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no.1703 -58 -8) was predicted to be 1 dimensionless at pH range 1 -10 at temperature 25 deg. C.

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 Butane-1,2,3,4 -tetracarboxylic acid was estimated to be 4.80 dimensionless . The predicted BCF result based on the 5 OECD principles.

Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated to be 1 at pH 5.5 and 7.4 at temperature 25 deg. C. Based on the BCF at two different pH it is concluded that the test chemical Butane-1,2,3,4 -tetracarboxylic acid is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

In a supporting weight of evidence study from authoritative database (J check, 2017) for read across chemical 1, 2 -cyclodicarboxylic acid, 4 methyl- ( CAS no. 57567 -84 -7)

Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of substance 1, 2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no 57567-84-7) on test organism Cyprinus carpio.Nominal concentrations used in the study as - 1st Concentration area: 500 µg/L, 2nd Concentration area : 50 µg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) > 500 mg/L.Thus according to static Fish Test the BCF value for test substance 1,2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no. 57567-84-7) was observed to be <0.2 L/kg at dose concentration 500 µg/L and <2.4 L/kg at dose concentration 50 µg/L on test organism Cyprinus carpio during 6 weeks period.These BCF values are far less than 2000 and indicate that the substance 1, 2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no.57567-84-7) is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical Butane 1, 2, 3,4 -tetracarboxylic acid (from EPI suite, ACD labs,SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and for its read across substance from authoritative database J check, it can be concluded that the BCF value of test substance Butane-1,2,3,4 -tetracraboxylic acid from 0.2 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Butane-1, 2, 3, 4- tetracarboxylic acid is not expected to bioaccumulate in the food chain.

Transport and Distribution:

Adsorption and desorption:

Various predicted data for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) were reviewed for adsorption endpoint which are summarized as below.

The Soil Adsorption Coefficient i.e Koc value of test substance Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program ( Advanced Chemistry Development) I-lab predictive module 2017) as Koc 1 (log Koc= 0) at pH range 4-14 and Koc range 1.68-2.76 ( log Koc range= 0.2-0.4) at pH range 0-3

In another prediction study done using Sci Finder database the soil adsorption co-efficient i.e.,  Koc value of test chemical Butane-1,2,3,4 -tetracarboxylic acid (CAS no. 1703 -58 -8) was estimated to be 1 ( log Koc =0)at pH 4-10 and at pH range 1-3 Koc value estimated was in range 1.77-2.89 ( log Koc range = 0.2-0.4) at temperature 25 deg.c

From Chemspider-ACD/Phy chem suite( 2017) the soil adsorption co-efficient i.e., Koc value of test substance Butane-1,2,3,4 -tetracraboxylic acid ( CAS no. 431-47-0) was estimated to be 1 ( log Koc=0) at pH 5.5 and 7.4 and temperature 25 deg.C .

By all three estimation data ( ACD- lab, Sci Finder and Chemspider) koc value of test chemical was 1 and log koc=0 so it can be concluded that the test chemical Butane-1,2,3,4-carboxylic acid has negligible sorption to soil and sediment, and rapid migration potential to ground water.