N-(4-chlorobenzhydryl)piperazine

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

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: estimated data

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test material: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Common Name: Norchlorcyclizine
- IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Molecular weight: 286.804 g/mol
- Molecular formula: C17H19ClN2
- Substance type: Organic
- SMILES Notation: c1([C@@H](c2ccccc2)N2CCNCC2)ccc(Cl)cc1
- InChI: 1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
- Physical State: Solid (white to pale yellow)

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

244.667 d

Type:

not specified

Remarks on result:

other: other deatils not available

Estimation method: Takes average value from the 6 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" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Secondary amines by OECD HPV Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes AND SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Narcotic Amine by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Amines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as days - weeks by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 236 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 323 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated to be 244.66 days. Based on half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated by using OECD QSAR tool box v3.3 and closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated to be 244.66 days. Based on half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated by using OECD QSAR tool box v3.3 and closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated to be 244.66 days. Based on half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

244.66 d

at the temperature of:

25 °C

Additional information

Predicted data study for target chemical chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine and two experimental studies for its structurally similar read across cchemical have been conducted and their results are summarized below.

In first weight of evidence study the half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated by using OECD QSAR tool box v3.3 and closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated to be 244.66 days. Based on half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Next weight of evidence study was done by using authoritative database (HSDB, 2017) in this study the read across chemical 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid (CAS no.83881-51-0) is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this read across chemical is not hydrolysable.

Last weight of evidence study was also done from authoritative database (HSDB, 2017) in study another read across chemical 1-(2-Aminoethyl) piperazine (CAS no.140-31-8) is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this read across chemical is not hydrolysable.

On the basis of all the studies mentioned above it can be concluded that target chemical1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS no. 303-26-4) is not hydrolysable.