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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Estimation done using KOCWIN Program (v2.00)
GLP compliance:
no
Type of method:
other: MCI Method
Media:
soil
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: Disulfo copper phthalocyanine amine salt
- Molecular formula: C32H14CuN8O6S2.2Na
- Molecular weight: 780.1706 g/mol
- Smiles notation: c1ccc\2c(c1)/c/3n/c-4n/c(n\c5c6c(cccc6S(=O)(=O)[O-])c/7n5[Cu]n3/c2n\c-8n/c(n7)/c9c8c(ccc9)S(=O)(=O)[O-])/c1c4cccc1.[Na+].[Na+]
- InChl: 1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2
- Substance type: Organic
- Physical state: solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 000 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log koc=10 (Estimated via MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : c19c2ccccc2c(n1)N=C3c4ccccc4C(=N3)N=C5c6ccccc6C(N5)=NC(=N7)c8ccccc8C7

=N9

CHEM : 29H,31H-Phthalocyanine

MOL FOR: C32 H18 N8

MOL WT : 514.55

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 19.798

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.9205

Fragment Correction(s):

2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

Corrected Log Koc .................................. : 10.4950

Estimated Koc: 1e+010 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of Disulfo copper phthalocyanine amine salt was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 10000000000 L/kg(log Koc=10) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Disulfo copper phthalocyanine amine salt has a Very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of Disulfo copper phthalocyanine amine salt was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 10000000000 L/kg(log Koc=10)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Disulfo copper phthalocyanine amine salt has a Very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of Disulfo copper phthalocyanine amine salt was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 10000000000 L/kg(log Koc=10)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Disulfo copper phthalocyanine amine salt has a Very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10 000 000 000

Additional information

The Soil Adsorption Coefficient i.e Koc value of Disulfo copper phthalocyanine amine salt was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 10000000000 L/kg(log Koc=10)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Disulfo copper phthalocyanine amine salt has a Very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

[LogKoc: 10.0]