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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
The prediction was done by using OECD QSAR tool box v3.4
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)
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
116.781 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
Remarks on result:
other: Other details not available

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((("a" and ("b" and ( not "c") )  )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and "r" )  )

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 No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Flavonoids OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> Alpha, Beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> Alpha, Beta-Unsaturated Aldehydes OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Organic Azides OR Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR Radical OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Organic Azides OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Flavonoids OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN1 >> Nucleophilic attack after nitrene formation OR SN1 >> Nucleophilic attack after nitrene formation >> Organic Azides OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Isothiazol-3-ones (sulphur) OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AhR binders.Polycyclic aromatic hydrocarbons (PAHs) (3b-3) OR Known precedent reproductive and developmental toxic potential OR Metal atoms were identified OR Metals (1a) OR Not covered by current version of the decision tree OR Organophosphorus compounds (1b) OR Toluene and small alkyl toluene derivatives (8a) OR Triazole derivatives (13c) OR Tubolin interactors.Benzimidazole-like derivatives for precursors (6b-1, 2) OR Tubolin interactors.Benzimidazole-like derivatives for precursors (6b-1, 2) >> Benzimidazole-like derivatives / Precursors by DART scheme v.1.0

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic Amines OR Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aromatic acid   [-C(=O)-OH] AND Aromatic-H AND Furan or Thiofuran by Bioaccumulation - metabolism alerts

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Unsubstituted Cycloalkane by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.049

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.03

Validity criteria fulfilled:
not specified
Conclusions:
The EC50 value was estimated to be 116.78 mg/l when test chemical 2- Furoic acid was exposed to daphnia magna for 48hrs.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna predicted for 2-furoic acid. The EC50 value was estimated to be 116.78 mg/L when test chemical 2- furoic acid was exposed to daphnia magna for 48hrs.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna predicted for 2-furoic acid. The EC50 value was estimated to be 116.78 mg/L when test chemical 2- furoic acid was exposed to daphnia magna for 48hrs.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
116.78 mg/L

Additional information

Following studies include the predicted data and for the target chemical and and experimental study for structurally similar read across to conclude the toxicity extent of 2- furoic acid (CAS: 88-14-2) towards aquatic invertebrate are summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log Kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna predicted for 2-furoic acid. The EC50 value was estimated to be 116.78 mg/L when test chemical 2- furoic acid was exposed to daphnia magna for 48hrs.

In another study prediction was done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 3796.986 mg/L for test chemical 2 -furoic acid in 48 hrs.

Next predicted data study was based on the average value of both models (Leadscope Enterprise model and SciMatics SciQSAR model), the results were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 106.54 mg/L on Daphnia Magna for substance 2 -furoic acid with immobilization effects.

The supporting experimental study done from authoritative database Ecotox (2017) in this study the short term toxicity to aquatic invertebrate i.e., Daphnia Magna was determined by exposing it to read across chemical furfuryl alcohol (CAS no. 98-00-0). LC 50 value was determined to be 115 mg/L. Since LC 50 value is greater than 100 mg/L read across chemical furfuryl alcohol is considered as not classified according to CLP classification criteria.

Another experimental study done from same source as mentioned above ( Ecotox, 2017) in this study the short term toxicity to aquatic invertebrate i.e., Daphnia Magna was determined by exposing it to fresh water containing read across chemical 2-Methylfuran (CAS no. 534-22-5) in static condition. LC50 value was determined to be 910 mg/L on the basis of intoxication of daphnia magna. Since LC 50 value is greater than 100 mg/L read across chemical 2-Methylfuran is considered as not classified according to CLP classification criteria.

Thus based on the effect concentrations which is in the range 106.54 - 3796.986 mg/L give the conclusion that test substance 2- furoic acid (CAS: 88-14-2) was likely to be toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not Classified” as per the CLP classification criteria.