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Toxicity to aquatic algae and cyanobacteria

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Reference
Endpoint:
toxicity to aquatic algae and cyanobacteria
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:
Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
Qualifier:
according to
Guideline:
other: predicted data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
no
Specific details on test material used for the study:
- Name of test material: 4-chloro-1-methylpiperidinium chloride
- IUPAC name: 4-chloro-1-methylpiperidin-1-ium chloride
- Molecular formula: C6H13Cl2N
- Molecular weight: 170.0817 g/mole
- Smiles : CN1CCC(CC1)Cl.Cl
- Inchl: 1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
- Substance type: Organic
- Physical state: Solid crystal powder (White - Slightly pale yellow)
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
145.22 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: not toxic

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" )  and ("e" and ( not "f") )  )  and "g" )  and "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  by Protein binding by OASIS v1.3

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides by Protein binding by OECD

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution after carbenium ion formation OR SN2 >> Nucleophilic substitution after carbenium ion formation >> Monohaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkali Earth OR Transition Metals by Groups of elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.71

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.379

Conclusions:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0). Effect concentration i.e EC50 value was estimated to be 145.22 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0). Effect concentration i.e EC50 value was estimated to be 145.22 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 closest read across substances, the toxicity on algae was predicted 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0). Effect concentration i.e EC50 value was estimated to be 145.22 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:
145.22 mg/L

Additional information

Following three studies of target chemical and read across includes predicted data and experimental data to conclude the toxicity extent of 4-Chloro-1-methylpiperidinium chloride (CAS: 5382-23-0) is summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0). Effect concentration i.e EC50 value was estimated to be 145.22 mg/l for Pseudokirchneriella for 72 hrs duration. It was concluded that the 4-chloro-1-methylpiperidin-1-ium chloride (CAS: 5382-23-0) was likely to be not toxic to aquatic algae, hence it can be considered to benot Classifiedas per the CLP classification criteria for aquatic environment.

 

The above predicted study is supported by the experimental study of read across chemical Atenolol (CAS: 29122-68-7) from Chemosphere 2005 suggests that the Effective concentration EC50 to 50% of Desmodesmus Subspicatus (Green Algae) at 72 h is 620 mg/L for Atenolol. The Population (chlorophyll) effect were measured as effect. It can be concluded that the Atenolol is not toxic to the aquatic environment.

 

Another experimental study available for the read across 2,2'-iminodiethanol (CAS: 111-42-2) from Environmental Toxicology and Chemistry 1989, indicates that The No observable effect concentration (NOEC) to Skeletonema costatum at 5 days is 216 mg/l. It can be concluded from the effect value that the Atenolol is not toxic to the aquatic environment.

 

Thus based on the effect concentrations which is in the range 145.22 mg/L mg/l to 620 mg/l give the conclusion that test substance 4-Chloro-1-methylpiperidinium chloride (CAS: 5382-23-0) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to benot classifiedas per the CLP classification criteria.