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EC number: 221-831-7 | CAS number: 3248-91-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- Qualifier:
- according to guideline
- 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
- 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.
Reference
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.
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