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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:
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
Reference:
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-Ethoxy-1-naphthoyl Chloride
- Molecular formula: C13H11ClO2
- Molecular weight: 234.681 g/mol
- Smiles notation: O=C(c1c2c(cccc2)ccc1OCC)Cl
- InChl: 1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3
- Substance type: Organic
- Physical state: Solid
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Based on:
not specified
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
17.5
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 17.5% 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 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acyl chloride OR Acyl halide OR Alkylarylether OR Aromatic compound OR Carbonic acid derivative OR Carboxylic acid derivative OR Ether OR Halogen derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acyl halide OR Alkoxy OR Aryl OR Ether OR Fused carbocyclic aromatic OR Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as days - weeks 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 5) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) 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 Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 119 Da

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 417 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical 2-Ethoxy-1-naphthoyl Chloride was estimated to be not readily biodegradable in water.

Executive summary:

Biodegradability of 2-Ethoxy-1-naphthoyl Chloride (CAS no. 55150 -29 -3) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 17.5% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Ethoxy-1-naphthoyl Chloride was estimated to be not readily biodegradable in water.

Description of key information

Biodegradability of 2-Ethoxy-1-naphthoyl Chloride (CAS no. 55150 -29 -3) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 17.5% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Ethoxy-1-naphthoyl Chloride 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 2-Ethoxy-1-naphthoyl Chloride (CAS No. 55150-29-3) and supporting weight of evidence studies for its closest read across substance with logKow 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 2-Ethoxy-1-naphthoyl Chloride(CAS No. 55150-29-3) was estimated.Test substance undergoes 17.5% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Ethoxy-1-naphthoyl Chloride 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 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride(CAS No. 16883-16-2) 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 2-Ethoxy-1-naphthoyl Chloride 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 (2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide (CAS no. 483-63-6),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance (2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide. Activated sludge was used as a test inoculums for the study. 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 substance (2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide was determined to be 2 and 0% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, (2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide is considered to be not readily biodegradable in nature.

 

For the read across chemical (3E)-4-phenylbut-3-en-2-one (CAS no. 122-57-6), biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of read across substance (3E)-4-phenylbut-3-en-2-one (J-CHECK, 2017). Activated sludge was used as a test inoculums for the study. 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 substance (3E)-4-phenylbut-3-en-2-onewas determined to be 4, < 0 and 1% by BOD, O2 consumption, TOC removal, test mat. analysis and GC parameter in 14 days. Thus, based on percentage degradation, (3E)-4-phenylbut-3-en-2-one is considered to be not readily biodegradable in nature.

 

In a supporting weight of evidence study from secondary source (HPVIS, 2017) for the read across chemical 1,2-aminoazophenylene (CAS no. 95-14-7), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1,2-aminoazophenylene. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test) under aerobic conditions. Predominantly domestic sewage (adapted) was used as a test inoculums for the study. Initial test substance conc. used in the study were2.4, 8, 24 and 80 mg/l, respectively. The percentage degradation of substance 1,2-aminoazophenylene was determined to be 0 % by BOD parameter in 28 days. Thus, based on percentage degradation,1,2-aminoazophenylene is considered to be not readily biodegradable in nature.

 

Another biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of the same read across substance 1,2-aminoazophenylene (CAS no. 95-14-7) (HPVIS, 2017). The study was performed according to other guideline River die-away test under aerobic conditions. Aniline was used as a reference substance for the study. It undergoes 100% degradation in 14 days. The percentage degradation of substance 1,2 -aminoazophenylene was determined to be 0% by Test mat. analysis (%degradation) parameter in 20 days. Thus, based on percentage degradation, 1,2 -aminoazophenylene is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical2-Ethoxy-1-naphthoyl Chloride(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK and secondary source HPVIS), it can be concluded that the test substance2-Ethoxy-1-naphthoyl Chloridecan be expected to be not readily biodegradable in nature.