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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:
other:
Justification for type of information:
Data is from OECD QSAR toolbox version.3.3 and 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 is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 2-furoic acid
- IUPAC name: furan-2-carboxylic acid
- Molecular formula: C5H4O3
- Molecular weight: 112.084 g/mole
- Smiles : c1(C(O)=O)ccco1
- Inchl: 1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
- Substance type: Organic
- Physical state: Solid powder (Creamish white)
Oxygen conditions:
aerobic
Inoculum or test system:
other: micro-organisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Parameter:
other: BOD
Value:
84
Sampling time:
28 d
Remarks on result:
other: other details not known

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((("a" and "b" )  and "c" )  and "d" )  and "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and "j" )  and "k" )  and "l" )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic compound OR Carbonic acid derivative OR Heterocyclic compound by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as 2-Alkoxy-2-propenoic acid deriv. [C=C(COOH)-O-C]  AND Alcohol, olefinic attach [-OH] AND Aromatic Oxygen AND Carbonyl, olefinic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid AND Furane by Organic Functional groups ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid AND Furane AND Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 86.1 Da

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 116 Da

Interpretation of results:
readily biodegradable
Conclusions:
The test chemical 2-furoic acid (CAS No. 88-14-2) was predicted to be readily biodegradable in water.
Executive summary:

Biodegradability of 2-furoic acid (CAS No. 88-14-2) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 84 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-furoic acid (CAS No. 88-14-2) was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of 2-furoic acid (CAS No. 88-14-2) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 84 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-furoic acid (CAS No. 88-14-2) was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the biodegradation in water of 2-furoic acid (CAS No. 88-14-2) in environment.

Biodegradability of 2-furoic acid (CAS No. 88-14-2) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 84 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-furoic acid (CAS No. 88-14-2) was estimated to be readily biodegradable in water.

Similar prediction is done by using the Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the2-furoic acid(CAS no.88 -14 -2) 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 that2-furoic acidis expected to be readily biodegradable.

The predicted data of target chemical is supported by the experimental study of structurally similar read across 2-furaldehyde (CAS: 98-01-1) from the publication Ecotoxicology and Environmental Safety 1980 suggests that the Biodegradation in water of 2-furaldehyde a test was carried out according to the OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) 2-furaldehyde is considered to be readily biodegradable. After 14 days (120 h) the biodegradation was a maximum of 93.5 %.

Similar experimental study from anothe structurally similar read across fufuryl alcohol (CAS: 98 -00 -0) from the publication Water Research 1976, also suggests that the Experiment was carried out on the basis of rate of biological degradation of Furfuryl alcohol with respect to the decrease of organic substance in terms of COD. The Furfuryl alcohol is concluded to be biodegradable. After 5 days (120 h) the biodegradation was a maximum of 96.3%.

On the basis of above results for target chemical 2-furoic acid (CAS No.  88-14-2) (from EPI suite, QSAR) and for its read across chemical (from publications) it can be concluded that the chemical 2-furoic acid (CAS No.  88-14-2) is readily biodegradable in water.