[4-[4,4'-bis(dimethylamino)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium chloride

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

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 repoet has been attached.

Qualifier:

according to guideline

Guideline:

other: refer principle below

Principles of method if other than guideline:

Pridiction done using OECD QSAR tool box v.3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name (IUPAC): 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
- Name of test material (as cited in study report): Gentian Violet
- Molecular formula: C25H30ClN3
- Molecular weight: 407.986 g/mol
- Smiles notation): CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
- InChl : InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: organic
- Physical state: Solid

Radiolabelling:

not specified

Transformation products:

not specified

pH:

7

Temp.:

50 °C

DT50:

219.448 d

Remarks on result:

other: other details are not available

Details on results:

The pHs of 4, 7 and 9 at 50.0 °C stayed within a range of ± 0.02.

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 "f" )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene OR Ammonium salt OR Aromatic amine OR Aryl by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkene OR Ammonium salt OR Aromatic amine OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Amino, aliphatic attach [-N<] OR Aromatic Carbon [C] OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Amine OR Anion OR Aromatic compound OR Cation OR Tertiary amine OR Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Amine AND Anion AND Aromatic compound AND Cation AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 235 Da

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 596 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated was 291.447 days. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.

Executive summary:

Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated  was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.

Description of key information

Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated  was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.

Key value for chemical safety assessment

Half-life for hydrolysis:

291.447 d

at the temperature of:

50 °C

Additional information

Predicted data for target compound N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride( CAS no.548 -62 -9) from OECD QSAR tool box.v.3.3 and supporting study for its read across chemical were reviewed as follow.

 

Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated  was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.

 

In a supporting study from authoritative database ( Comptox chemistry Dashboard, 2017) the hydrolysis rate constant of read across chemical 4-[(4-dimethylaminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride estimated is 4.31e-11 cm3/mol/sec as this hydrolysis rate constant is very less this chemical shows negligible hydrolysis and it is also supported by data obtained from authoritative database ( HSDB) that this chemical lack hydrolyzable functional group and does not undergo hydrolysis.

 

By considering results of both studies it is concluded that the target chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride is shows negligible hydrolysis..