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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from ACD (Advanced Chemistry Development)/I-Lab predictive module
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
no
Type of method:
other: estimated
Media:
soil
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: C.I. Basic Violet 2 / (4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride)
- IUPAC name: 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride
- Molecular formula: C22H24ClN3
- Molecular weight: 365.906 g/mole
- Smiles :C(\c1cc(c(N)cc1)C)(c1cc(c(N)cc1)C)=C1\C=C(C(=[NH+])C=C1)C.[ClH-]
- Inchl: 1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H
- Substance type: Organic
- Physical state: Solid Green crystalline powder
Radiolabelling:
not specified
Analytical monitoring:
not specified
Type:
Koc
Value:
1 dimensionless
Remarks on result:
other: log Koc = 0, KOC at pH range 0-3
Type:
Koc
Value:
1.96 dimensionless
pH:
4
Remarks on result:
other: log(Koc) = 0.3 ± 1.0
Type:
Koc
Value:
6.55
pH:
5
Remarks on result:
other: log(Koc) = 0.8 ± 1.0
Type:
Koc
Value:
39.5
pH:
6
Remarks on result:
other: log(Koc) = 1.6 ± 1.0
Type:
Koc
Value:
166
pH:
7
Remarks on result:
other: log(Koc) = 2.2 ± 1.0
Type:
Koc
Value:
251
pH:
8
Remarks on result:
other: log(Koc) = 2.4 ± 1.0
Type:
Koc
Value:
264
pH:
9
Remarks on result:
other: log(Koc) = 2.4 ± 1.0
Type:
Koc
Value:
266
Remarks on result:
other: log(Koc) = 2.4 ± 1.0 at pH range 10.0 to 14.0
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and 10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS no. 3248 -91 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and  10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively. This Koc value indicates that the substance

4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride(CAS no. 3248 -91 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program asKoc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and  10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively.This Koc value indicates that the substance

4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
2.2

Additional information

following predicted data for the target chemical 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride (CAS: 3248 -91 -7) is summarized to conclude the adsrpotion potential of

The Soil Adsorption Coefficient i.e Koc value of test substance4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride(CAS no. 3248 -91 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program asKoc 1, 1.96, 6.55, 39.5, 166, 251,264 and 266 at pH range 0-3.0, 4.0,5.0, 6.0, 7.0, 8.0, 9.0 and  10.0 to 14.0 (log Koc value ranges from 0.3 ± 1.0, 0.8 ± 1.0, 1.6 ± 1.0, 2.2 ± 1.0, and 2.4 ± 1.0) respectively.This Koc value indicates that the substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride was estimated to be 1020 L/kg .(log Koc =3.00860017).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloridehas a moderate sorption to soil and

On the basis of above results for target chemical 4-[(4-amino-m-tolyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride (CAS No. 3248-91-7) (from EPI suite, CompTox Chemistry Dashboard) Koc value indicates that the substance 4-[(4-amino-3-methylphenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

has a low sorption to soil and sediment and therefore have moderate low to migration potential to ground water.