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Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
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:
Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2, 3, 5-Trimethylphenol
- Molecular formula :C9H12O
-Molecular weight :136.193 g/mol
- Smiles notation :c1(c(cc(C)cc1O)C)C
- InChl :1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
805.2 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=2.905 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : Oc(c(c(cc1C)C)C)c1

CHEM : Phenol, 2,3,5-trimethyl-

MOL FOR: C9 H12 O1

MOL WT : 136.20

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

Experimental Database Structure Match:

Name : 2,3,5-Trimethylphenol

CAS Num : 000697-82-5

Exp LogKoc: 3.61

Exp Ref : SRC (1991); Meylan et al (1992)

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.609

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0025

Fragment Correction(s):

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 2.9059

Estimated Koc: 805.2 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 2,3,5-trimethylphenol was estimated using EPI suite KOCWIN Program (v2.00) as Koc 805.2 L/kg (log Koc = 2.905) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2,3,5-trimethylphenol has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 2,3,5-trimethylphenol was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 805.2 L/kg (log Koc = 2.905)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2,3,5-trimethylphenol has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 2,3,5-trimethylphenol was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 805.2 L/kg (log Koc = 2.905)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2,3,5-trimethylphenol has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
805.2

Additional information

Four studies including predicted data from validated model and experimental results for adsorption (KOC) endpoint of test substance 2,3,5-trimethylphenol (CAS no. 697-82-5) with relevant read across which is structurally similar to target were summarized as follows:

 

First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of 2,3,5-trimethylphenol as Koc 805.2 L/kg (log Koc = 2.905) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2,3,5-trimethylphenol has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance 2,3,5-trimethylphenol was estimated to be 652.28 (log koc-2.814) at pH 5.5 and pH 7.4 and temp.25 deg.C

Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance 2,3,5-trimethylphenol was estimated to be 874 (Log koc-2.941) at pH 1-7; 872 (Log koc-2.940) at pH 8; 850 (Log koc-2.929) at pH 9; and 677 (Log koc-2.830) at pH 10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 2,3,5-trimethylphenol has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Above predictions for the target substance are further supported by experimental result of read across chemical 2,4,6-trimethylphenol (Cas no. 527-60-6) which suggest the Koc of 2,4,6-trimethylphenol is estimated as 700, using a log Kow of 2.73 and a regression-derived equation. This estimated Koc value suggests that 2,4,6-trimethylphenolis expected to have low mobility in soil.

Thus all above available values for adsorption (log KOC) is in the range of 2.814 to 2.941 (L/kg or dimensionless) which gives the final conclusion as target substance 2,3,5-trimethylphenol (CAS no. 697-82-5) is expected to have low mobility in soil and sediment compartment.

[LogKoc: 2.905]