N-(2-chloroethyl)pyrrolidine hydrochloride

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:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): 1-(2-chloroethyl)pyrrolidine hydrochloride
- Molecular formula (if other than submission substance): C6H12ClN.ClH
- Molecular weight (if other than submission substance): 170.082 g/mol
- Smiles notation (if other than submission substance): N1(CCCl)CCCC1.CI
- InChI: 1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

No data

Test temperature:

26 deg.C

pH:

6.9-7.1

Dissolved oxygen:

No data

Salinity:

No data

Conductivity:

No data

Nominal and measured concentrations:

No data

Details on test conditions:

No data

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

214.11 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" or "e" )  and ("f" and ( not "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 Aliphatic Amines AND Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl halide OR No functional group found OR Pyrrolidine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide OR No functional group found OR Overlapping groups OR Pyrrolidine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment 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 Amino, aliphatic attach [-N<] OR Chlorine, aliphatic attach [-Cl] OR No functional group found by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkyl chloride OR Alkyl halide OR Amine OR Halogen derivative OR Heterocyclic compound OR No functional group found OR Tertiary aliphatic amine OR Tertiary amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found AND SN2 AND SN2 >> Alkylation, direct acting epoxides and related after cyclization AND SN2 >> Alkylation, direct acting epoxides and related after cyclization >> Nitrogen Mustards by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinoneimines OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation >> Dicarbonyl compounds OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation >> C-Nitroso Compounds 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 by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found AND SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines AND SN2 AND SN2 >> Episulfonium Ion Formation AND SN2 >> Episulfonium Ion Formation >> Mustards by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR Schiff base formers OR Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes OR Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes >> Benzylamines-Schiff base OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "j"

Similarity boundary:Target: Cl_ClCCN1CCCC1
Threshold=30%,
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 >= -0.262

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.37

Validity criteria fulfilled:

not specified

Conclusions:

The toxicity to micro organism of the substance 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) 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 1-(2-chloroethyl)pyrrolidine hydrochloride is estimated to be 214.11 mg/L.

Executive summary:

The toxicity to micro organism of the substance 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) 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 1-(2-chloroethyl)pyrrolidine hydrochloride is estimated to be 214.11 mg/L. Based on this value, it can be concluded that the test chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) may have no concern to micro organism toxicity for acute exposure period.

Description of key information

The toxicity to micro organism of the substance 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) 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 1-(2-chloroethyl)pyrrolidine hydrochloride is estimated to be 214.11 mg/L. Based on this value, it can be concluded that the test chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) may have no concern to micro organism toxicity for acute exposure period.

Additional information

Three studies which includes reliable predicted data and experimental results from authorative database for micro organism toxicity of test chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) with relevant read across which is structurally similar to target were summarized as follows:

First prediction done using QSAR toolbox version.3.3 which indicate the toxicity to micro organism of the substance 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) to micro organism Tetrahymena pyriformis is predicted based on the effects observed in a static freshwater system during a 48 hr exposure. The Inhibition growth concentration (IGC50) for the substance 1-(2-chloroethyl)pyrrolidine hydrochloride is estimated to be 214.11 mg/L. Based on this value, it can be concluded that the test chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) may have no concern to micro organism toxicity for acute exposure period.

Above result assist by experimental data of read across 4-methylpent-3-en-2-one (Cas no. 141-79-7) suggest Inhibition concentration to 50% of test organisms (IGC50) for the substance 4-methylpent-3-en-2-one (CAS no. 141-79-7) was determine to be 4.403 mM which is equivalent to 431 mg/l on micro organism species Tetrahymena pyriformis (Ciliate) on the basis of effect on Population growth rate in static fresh water.(ECOTOX DATABASE;2017)

And another read across chemical 3-Hexyn-2-one (Cas no. 1679-36-3) from same data source i.e ECOTOX database; 2017 indicate Inhibition concentration to 50% of test organisms (IGC50) for the substance 3-Hexyn-2-one (CAS no. 1679-36-3) was determine to be 0.055 mM which is equivalent to 5.2 mg/l on micro organism species Tetrahymena pyriformis (Ciliate) on the basis of effect on Population growth rate in static fresh water.

All available studies give the Inhibition concentration to 50% of test organisms (IGC50) is in the range of 5.2-431 mg/l which indicate the test chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (Cas no. 7250-67-1) may have no concern to micro organism toxicity for acute exposure period.