1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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

Qualifier:

according to guideline

Guideline:

other: as mentioned below

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: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula: C13 H18 Cl2 N2
- Molecular weight: 273.205 g/mol
- Smiles notation: N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- Substance type: Organic
- Physical state: Solid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

20+/-1ºC

pH:

7.7-7.8

Dissolved oxygen:

7.6-8.4

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

133 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and "g" )  and "h" )  and ("i" and "j" )  )

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 SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine 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 SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine 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: "f"

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 ONLY

Domain logical expression index: "g"

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: "h"

Similarity boundary:Target: ClCCCN1CCN(c2cccc(Cl)c2)CC1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.82

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.53

Validity criteria fulfilled:

not specified

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0). EC50 value was estimated to be 133 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was considered to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP regulations.

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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0). EC50 value was estimated to be 133 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was likely to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP regulations.

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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0). EC50 value was estimated to be 133 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was likely to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

133 mg/L

Additional information

Short term toxicity to aquatic invertebrates for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was summarised with predicted data for target and experimental study of read across are summaries 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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0). EC50 value was estimated to be 133 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was likely to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP regulations.

Short term toxicity to aquatic invertebrates was performed for tris(2-chloro-1-methylethyl) phosphate (CAS: 13674-84-5) in daphnia magna for 48 hrs from SIDS initial assessment report, 1985. The nominal concentrations were used as 0, 33.5, 67, 335, 502, and 670 ppm. 10 instar daphnids were exposed in triplicates by nominal concentrations. The daphnids were observed for immobilizations at 24 and 48 hrs. Based on chemical analysis of water samples collected from the exposure chambers, it appears that the actual concentrations of Antiblaze 80 are substantially lower than the nominal dose levels. The difference between the nominal and actual concentrations probably resulted from the limited water solubility of Antiblaze 80, especially at the higher concentrations. After 48 hrs, the LC 50 value was determined to be 209 ppm based on nominal dose levels using the binomial probability test, and 131 ppm based on actual test concentrations using the binomial probability test. Based on the value, Antiblaze 80 was likely to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Based on the above prediction of target and studies of functional read across, it was considered that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) was non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.