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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
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: refer below principle
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: 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
- Molecular formula: C8H9Cl3O
- Molecular weight: 227.517
- Smiles notation: O=C([C@@H]1C(C)(C)[C@@H]1\C=C(/Cl)Cl)Cl
- InChl: 1S/C8H9Cl3O/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3
- Substance type: Organic
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
0.79 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

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 ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acid Chlorides by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acyl halide OR Alkenyl halide OR Cycloalkane by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acyl halide OR Alkenyl halide OR Cycloalkane OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acyl chloride OR Acyl halide OR Carbonic acid derivative OR Carboxylic acid derivative OR CO2 derivative (general) OR Halogen derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Similarity boundary:Target: CC1(C)C(C=C(Cl)Cl)C1C(=O)Cl
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.61

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.51

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on Daphnia magna (aquatic invertebrates) was predicted for 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride using OECD QSAR toolbox version 3.3 and EC50 value was estimated to be 0.79 mg/l on Daphnia magna for 48 hrs duration considering Intoxication effects.
Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted for 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7). Effect concentration i.e EC50 value was estimated to be 0.79 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7) was consider to be toxic to aquatic invertebrates, and classified in aquatic category 1 as per the CLP classification criteria for aquatic environment.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted for 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7). Effect concentration i.e EC50 value was estimated to be 0.79 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7) was consider to be toxic to aquatic invertebrates, and classified in aquatic category 1 as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
0.79 mg/L

Additional information

Four studies including predicted data from validated tools and experimental data from peer reviewed journal and authorative database for short term aquatic invertebrate’s endpoint of test chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:

 

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic invertebrates was predicted for 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7) and the Effect concentration i.e EC50 value was estimated to be 0.79 mg/l for Daphnia magna for 48 hrs duration.

Above predicted result of target assist by experimental result of read across chemical N,N-dipropyl(propylsulfanyl)formamide i.e s-propyldipropyldithiocarbamate (Cas no.1929-77-7) from peer reviewed journal i.e J. Wat. Pollut. Contr. Fed. 42(8): 15544 1550 which suggests the acute toxicity data for herbicide N,N-dipropyl(propylsulfanyl)formamide was observed on Cypridopsis vidua species at exposure period of 48 hrs. For preparation of stock solution Ethanol used as vehicle and the concentration not more than 1ml/l of water. Cypridopsis vidua taken from streams and ponds and further transfers to laboratory stream and daily provided the algae, other organic debris, boiled lettuce and supplementary prepared fish food. During experiment static condition maintain with 272 mg/l as CaCO3 hardness, 15.5 deg.C test temp. and 7.4 pH. Four to five test concentrations with appropriate control was used and Median tolerance limit (TLm 50) was analysed by Litchfield and Wilcoxon's method. According to experimental result the lethal concentration (LC50) for chemical N,N-dipropyl(propylsulfanyl)formamide i.e s-propyldipropyldithiocarbamate (Cas no.1929-77-7) was observed to be 0.24 mg/l for 48 hrs exposure period.

Whereas another read across from N,N-dipropyl(ethylsulfanyl)formamide (EPTC) (Cas no. 759-94-4) authorative database Kemikaali, The Finnish Environment Institute (SYKE);2017 indicate Short term toxicity to Daphnia magna (Invertebrates) study was carried out for 48 hrs.The study was based on the lethal effects of the test compound N,N-dipropyl(ethylsulfanyl)formamide (EPTC) (Cas no. 759-94-4) on Daphnia magna. Based on mortality effects the 48 hr LC50 value was observed to be 0.63 mg/l.

And ECOTOX database for read across 2-octyl-2,3-dihydro-1,2-thiazol-3-one (Cas no. 26530-20-1) indicate short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <1 d age.Test in fresh water media with static condition. During the experiment, the EC50 value for 2-octyl-2,3-dihydro-1,2-thiazol-3-one (Cas no. 26530-20-1) was determined to be 0.32 mg/l on the basis of mobility

Thus based on the all available effect and lethal concentrations which is in the range of 0.24 mg/l to 0.79 mg/l for target and read across chemicals gives the conclusion that test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (Cas no. 52314-67-7) was likely to be toxic to aquatic invertebrates and can be considered to be hazardous as per the CLP regulation.