4-chloro-N-methylpiperidine

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms

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: 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

Specific details on test material used for the study:

- Name of test material: 4-chloro-1-methylpiperidine
- Molecular formula: C6H12ClN
- Molecular weight: 133.621 g/mol
- Smiles notation: N1(CCC(CC1)Cl)C
- InChl: 1S/C6H12ClN/c1-8-4-2-6(7)3-5-8/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

240.91 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth inhibition

The prediction was based on dataset comprised from the following descriptors: IGC50
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 ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

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 SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD ONLY

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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

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 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives 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 >> Geminal Polyhaloalkane Derivatives 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 Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Haloalcohols OR SN1 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  >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group  >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Haloalcohols 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 >> DNA alkylation 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 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 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines AND SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> Primary haloalkanes by DPRA Cysteine peptide depletion

Domain logical expression index: "j"

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: "k"

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: "l"

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

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.108

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.56

Validity criteria fulfilled:

not specified

Conclusions:

The toxicity to micro organism of the substance 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 4-chloro-1-methylpiperidine is estimated to be 240.91 mg/L.

Executive summary:

The toxicity to micro organism of the substance 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 4-chloro-1-methylpiperidine is estimated to be 240.91 mg/L. Based on this value, it can be concluded that the test chemical 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) may have no concern to micro organism toxicity for acute exposure period.

Description of key information

The toxicity to micro organism of the substance 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 4-chloro-1-methylpiperidine is estimated to be 240.91 mg/L.

Key value for chemical safety assessment

EC50 for microorganisms:

240.91 mg/L

Additional information

Predicted data for the target substance 4-chloro-1-methylpiperidine and experimental study for its structurally similar substance has been reviewed for toxicity to microorganism endpoint and are presented below as weight of evidence approach:

The toxicity to micro organism of the substance 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) to micro organism Tetrahymena pyriformis is predicted using QSAR toolbox version.3.3, based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 4-chloro-1-methylpiperidine is estimated to be 240.91 mg/L. Based on this value, it can be concluded that the test chemical 4-chloro-1-methylpiperidine (Cas no. 5570-77-4) may have no concern to micro organism toxicity for acute exposure period.

As per the data available in IUCLID dataset, 2000; Bacterial growth inhibition test of the structurally similar substance N-Methyldiethanolamine (CAS 105-59-9) was carried out as per DIN 38412/8 method. Pseudomonas putida was the bacteria used to measure the effects. The 50% effective concentration i.e. EC50 value of the substance N-Methyldiethanolamine based on growth inhibition to bacteria Pseudomonas putida was determined to be 410 mg/l after 17 hours of exposure.

Thus by applying weight of evidence approach it can be concluded that the substance 4-chloro-1-methylpiperidine is not that toxic to microorganisms.