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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:
QMRF report has been attached
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material : [1R-(1α, 2α, 5β, 8β)]-4, 4, 8-trimethyltricyclo [6.3.1.02, 5] dodecan-1-yl acetate
- Molecular formula : C17H28O2
- Molecular weight : 264.4062 g/mol
- Smiles notation : CC(=O)O[C@@]12CCC[C@@](C)(CC[C@@H] 3[C@@H]1CC3(C)C)C2
- InChl : 1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
- Substance type: Organic
- Physical state: Liquid
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:
240 mg CaCO3/L
Test temperature:
21 - 22 degrees C
pH:
7.3 - 8.3
Nominal and measured concentrations:
Estimated data
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
0.375 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
other: Intoxication
Remarks on result:
other: Other details not known
Details on results:
Based on the intoxication of daphnia magna, the EC50 was 0.37 mg/l

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Group 17 - Halogens F by Chemical elements

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= 5.16

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.86

Validity criteria fulfilled:
not specified
Conclusions:
Based on the intoxication of daphnia magna, the EC50 was 0.37 mg/l
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, toxicity on daphnia magna was predicted (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). Based on the intoxication of test organism the EC50 value was estimated to be 0. 37 mg/l when(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3)is considered to be toxic to aquatic environment and can classified as aquatic acute 1 as per the criteria mentioned in CLP regulation.         

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, toxicity on daphnia magna was predicted (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). Based on the intoxication of test organism the EC50 value was estimated to be 0. 37 mg/l when(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3)is considered to be toxic to aquatic environment and can classified as aquatic acute 1 as well as chronic 1 as per the criteria mentioned in CLP regulation.         

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
0.37 mg/L

Additional information

Based on the prediction data for the target chemical study have been reviewed to determine the toxic nature of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) on the growth of invertebrates. The studies are as mentioned below: 

 

In the first predicted report for the target chemical, based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, toxicity on daphnia magna was predicted (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). Based on the intoxication of test organism the EC50 value was estimated to be 0. 37 mg/l when(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo [6.3.1.02,5] dodecanyl acetate (CAS No. 57082 -24 -3) is considered to be toxic to aquatic environment and can classified as aquatic acute 1 as well as chronic 1 as per the criteria mentioned in CLP regulation.         

 

Similarly second weight of evidence study conducted by using prediction 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 0.148 mg/l for (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8-Trimethyltricyclo [6.3.1.02,5]dodecanal acetate (CAS No. 57082 -24 -3) in 48 hrs. Based on this value it can be concluded that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate is considered to be toxic to aquatic environment and can be classified as aquatic acute 1 as well as chronic 1 per the criteria mentioned in CLP regulation.

 

Thus based on the toxicity effect of chemical on the growth of daphnia magna, (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate is considered to be toxic to aquatic environment and can be classified as aquatic acute 1 as well as chronic 1 per the criteria mentioned in CLP regulation.