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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
Guideline:
other: Estimated data
Principles of method if other than guideline:
The prediction was done by using OECD QSAR tool box v3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: Black Pepper Oil
- IUPAC name: Pepper, black, oil (Piper nigrum L.)
- Molecular formula: Unspecified
- Molecular weight: Unspecified
- Smiles : Unspecified
- Inchl: Unspecified
- Substance type: Organic
- Physical state: Liquid (colorless to slightly greenish)
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
common name: water flea
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
250 mg/L as CaCO3.
Test temperature:
19.4-20.2 °C (average 19.9 °C)
pH:

pH: 6.0-9.0, not varying by more than 1.5 units
Dissolved oxygen:
Oxygen: ≥60 % of the air-saturation value at the end of the test
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
0.673 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
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 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" )  and ("d" and ( not "e") )  )  and "f" )  and "g" )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene OR Allyl OR Cycloalkene by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Allyl OR Cycloalkene OR Overlapping groups by Organic Functional groups (nested) 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 Olefinic carbon [=CH- or =C<] OR Olefinic carbon [=CH2] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, MW>500 OR Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "j"

Similarity boundary:Target: CC(=C)C1CCC(C)=CC1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.16

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.92

Validity criteria fulfilled:
not specified
Conclusions:
EC 50 value of test substance Black Pepper Oil was estimated to be 0.673 mg/L when it is exposed to daphnia magna for 48 hrs.
Executive summary:

Short term toxicity of test chemical Black pepper oil (CAS no. 8006-82-4) to aquatic invertebrate i.e., Daphnia Magna was estimated by using OECD QSAR tool box v3.3 and by considering seven closest read across chemicals with log Kow as primary descriptor. EC 50 value was determined to be 0.673 mg/L in 48 hrs on the basis of mobility. By considering EC50 value it is concluded that test chemical Black pepper oil is toxic to daphnia magna and can be classified in aquatic acute 1 category according to CLP classification criteria.

Description of key information

Short term toxicity of test chemical Black pepper oil (CAS no. 8006-82-4) to aquatic invertebrate i.e., Daphnia Magna was estimated by using OECD QSAR tool box v3.3 and by considering seven closest read across chemicals with log Kow as primary descriptor. EC 50 value was determined to be 0.673 mg/L in 48 hrs on the basis of mobility. By considering EC50 value it is concluded that test chemical Black pepper oil is toxic to daphnia magna and can be classified in aquatic acute 1 category according to CLP classification criteria.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
0.673 mg/L

Additional information

Results of predicted data for target chemical Black pepper oil (CAS no. 8006-82-4) and experimental data for its read across chemical with log Kow as primary descriptor are summarized below for short term toxicity to aquatic invertebrate endpoint.

In a first predicted weight of evidence study the short term toxicity of test chemical Black pepper oil (CAS no. 8006-82-4) to aquatic invertebrate i.e., Daphnia Magna was estimated by using OECD QSAR tool box v3.3 (2017) and by considering seven closest read across chemicals with log Kow as primary descriptor. EC 50 value was determined to be 0.673 mg/L in 48 hrs on the basis of mobility. By considering EC50 value it is concluded that test chemical Black pepper oil is toxic to daphnia magna and can be classified in aquatic acute 1 category according to CLP classification criteria.

In another predicted weight of evidence study the prediction was done by using Estimation Program Interface ( EPI suite, 2017) ECOSAR version 1.1, and 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 0.238 mg/L for Black Pepper Oil (CAS no. 8006-82-4) in 48 hrs. Based on this value it can be concluded that the substance is considered to be toxic to aquatic environment and can be classified in aquatic acute 1 category as per the criteria mentioned in CLP regulation.

Next weight of evidence study was done from authoritative database (J check, 2017) in this study the Short term toxicity of read across chemical Methycyclohexane (CAS no. 138-86-3) was determined according to OECD Guideline 202 on Daphnia species on the basis of mobility of daphnia species. The EC 50 value obtained was 0.70 mg/L when read across chemical (+/-)-Limonene was exposed to daphnia species for 48hrs. On the basis of EC50 value it is concluded that this read across chemical was considered to be toxic to daphnia species and can be classified in aquatic acute 1 category on the basis of CLP classification criteria.

Last weight of evidence study was done from same source as mentioned above ( J check, 2017) for read across chemical Methycyclohexane (CAS no. 108-87-2) in this study the short term toxicity of read across chemical Methycyclohexane was determined on aquatic invertebrate for 48 hrs on the basis of mobility of aquatic invertebrate. The EC 50 value obtained was 0.33 mg/L whenread across chemical Methylcyclohexane was exposed to aquatic invertebrate for 48hrs. On the basis of EC50 value it is concluded that this read across chemical is considered to be toxic to aquatic invertebrate and can be classified in aquatic acute 1 category on the basis of CLP classification criteria.

On the basis of results of all the studies mentioned above EC 50 value and LC 50 value of test chemical Black pepper oil (CAS no. 8006-82-4) was 0.238 and 0. 673 mg/L respectively and by considering these values it is concluded that this test chemical is toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per the CLP classification criteria.

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