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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data is from authoritative database.
Qualifier:
according to
Guideline:
other: refer principle below
Principles of method if other than guideline:
The Koc value of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride was estimated by using Structure estimation method based on molecular connectivity indices.
GLP compliance:
not specified
Type of method:
other: Structure estimation method
Media:
soil
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: Dark green powder
Radiolabelling:
not specified
Type:
Koc
Value:
610 000 dimensionless
Remarks on result:
other: log Koc= 5.7853 other details not available
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Koc value for chemical N-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is 610000 dimensionless and log Koc is 5.7853. Based on this value, N-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is expected to have very strong sorption to soil and sediment.
Executive summary:

The Koc value for chemical N-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is estimated by using Structure estimation method based on molecular connectivity indices . The estimated Koc value is 610000 dimensionless and log Koc is 5.7853. Based on this value, N-(4 -{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is expected  to have very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

The Koc value for chemicalN-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is estimated by using Structure estimation method based on molecular connectivity indices. The estimated Koc value is 610000 dimensionless and log Koc is 5.7853. Based on this value,N-(4 -{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is expected  to have very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
610 000

Additional information

Different studies results for target chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride( CAS no.548 -62 -9) and supporting study for its read across chemical for adsorption endpoint were reviewed as follow.

 

The Koc value for chemical N-(4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride is estimated by using Structure estimation method based on molecular connectivity indices . The estimated Koc value is 610000 dimensionless and log Koc is 5.7853.

 

 Another study was done and Soil Adsorption Coefficient i.e Koc value of N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (CAS no. 548 -62-9) was estimated using EPI suite, 2017 KOCWIN Program (v2.00) as 467800 L/kg(log Koc=5.670)  by means of MCI method at 25 deg.C. T

 

 In a supporting weight of evidence study the Koc value for read across chemical4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline hydrochloride( CAS No. 2465-27-2)was estimated using structure estimation method. The estimated Koc value is 50000 dimensionless and log Koc is 4.6989.

 

On the basis of above overall results for target chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride( CAS no.548 -62 -9) (from HSDB and EPI suite, 2017), it can be concluded that the Koc value of test substance N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ranges from 50000 to 610000 and log koc ranges from 4.69 to 5.7853 indicating that the test chemical of N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1 - ylidene)-N-methylmethanaminium chloride has very strong sorption to soil and sediment and therefore have negligible to negligible migration potential to groundwater

[LogKoc: 5.7853]