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EC number: 209-667-4 | CAS number: 589-98-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- 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 computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling 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: 3-Octanol
- IUPAC name: Octan-3-ol
- Molecular formula: C8H18O
- Molecular weight: 130.229 g/mole
- Smiles : C([C@@H](CC)O)CCCC
- Inchl: 1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
- Substance type: Organic
- Physical state: Colorless Liquid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 33.7 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 1.5277 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using EPI suite KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using EPI suite KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(C(CC)O)CCCC
CHEM :
MOL FOR: C8 H18 O1
MOL WT : 130.23
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.308
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.8456
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 1.5277
Estimated Koc: 33.7 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using EPI suite KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 33.7
Additional information
Various predicted data studies for the target compound3-Octanol (CAS No. 589-98-0)and supporting weight of evidence studies for its structurally similar read across chemical were reviewed for the Adsorption end point and their results are summarized as below.
In first predicted data study the Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using Estimation Program Interface (EPI suite, 2018) KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
In another predicted data study the Soil Adsorption Coefficient i.e Koc value of test substance 3-Octanol (CAS no.589 -98 -0) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development I-lab predictive module as Koc 811 dimensionless (log Koc= 2.9090). This log Koc value indicates that the test substance 3-Octanol has a moderate sorption to soil and therefore has slow migration potential to groundwater.
Next predicted data study was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical 3-Octanol (CAS no. 589 -98 -0) was estimated to be 719 dimensionless ( log Koc = 2.8567) at pH 1-10 at temperature 25 deg.c. Estimated Koc value suggests that this test chemical has moderate sorption to soil therefore has slow migration potential to ground water.
Another prediction was done by Using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry (RSC, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test substance 3-Octanol was estimated to be 769.12 dimensionless (log Koc= 2.8859) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 3-Octanol has moderate sorption to soil and sediments and therefore test chemical has slow migration potential to ground water.
Last predicted data study was 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 substance 3-Octanol (CAS no. 589 -98 -0) was estimated to be 74.6 L/kg (log Koc = 1.8727) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-Octanol has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Further, experimental study was done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 2-Octanol (CAS no.123-96-6) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 32 dimensionless and log Koc is 1.5051 this log Koc value suggests that 2-Octanol is expected to have low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Next experimental study was also done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 2-Ethyl-1-hexanol (CAS no.104-76-7) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 35 dimensionless and log Koc is 1.5440 this log Koc value suggests that 2-Ethyl-1-hexanol is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above results for target chemical3-Octanol (CAS No. 589-98-0)(from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test chemical3-Octanol (CAS No. 589-98-0) ranges from 1.5277 to 2.9090 indicating that the chemical3-Octanol (CAS No. 589-98-0) has low to moderate sorption to soil and sediment and therefore it has moderate to slow migration potential to ground water
[LogKoc: 1.522]
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