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EC number: 203-998-8 | CAS number: 112-70-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data is from HSDB and PubChem authoritative database
- Qualifier:
- according to
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Soil adsorption coefficient (Koc) of test chemical was estimated using a logKow and a regression derived equation.
- GLP compliance:
- not specified
- Type of method:
- other: No data available
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (IUPAC Name): 1-Tridecanol
- Common name: 1-Tridecyl alcohol
- Molecular formula: C13H28O
- Molecular weight: 200.3632 g/mol
- Smiles notation: C(CCCCCCO)CCCCCC
- InChI: 1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Computational methods:
- - Other: Koc value of test chemical was estimated using a logKow of 5.82 and a regression derived equation.
- Type:
- Koc
- Value:
- 35 000 dimensionless
- Remarks on result:
- other: Log Koc= 4.544
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The adsorption coefficient (Koc) value of test chemical was estimated to be 35,000 calculated using a logKow and a regression derived equation.
- Executive summary:
Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a logKow of 5.82 and a regression derived equation. The adsorption coefficient (Koc) value of test chemicall was estimated to be 35,000 (Log Koc = 4.544). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Reference
According to a classification scheme, the estimated Koc value suggests that test chemical is expected to be immobile in soil.
Description of key information
Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 5.82 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 35,000 (Log Koc = 4.544). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 35 000
Additional information
Various experimental studies and predicted data of the test chemical were reviewed for the adsorption end point which are summarized as below:
In an experimental key study from authoritative database (HSDB and PubChem, 2017) for the target chemical, adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a logKow of 5.82 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 35,000 (Log Koc = 4.544). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Another adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (OECD SIDS, 2006). The adsorption coefficient (Koc) value was calculated using a logKow of 5.51 and a QSAR TGD hydrophobic and non-hydrophobic method. The adsorption coefficient (Koc) value of test chemical was estimated to be 7677.1 (Log Koc = 3.89) by TGD-non-hydrophobic method and 36568 (Log Koc = 4.56) by TGD-hydrophobic method, respectively. This Koc value indicates that the test chemical has a strong to very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
In a prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 36113.19 (Log Koc = 4.557) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Additional soil adsorption coefficient i.e Koc value of test chemical was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 21300 at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
In a supporting study from authoritative database (HSDB and PubChem, 2017) for test chemical, adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a water solubility of 0.04122 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 25000 (Log Koc = 4.397). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
For the test chemical, adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 4.72 and a regression derived equation.The adsorption coefficient (Koc) value of test chemical was estimated to be 8800 (Log Koc = 3.944). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
In a supporting study for the test chemical from authoritative database (HSDB and PubChem, 2017),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 44000 (Log Koc = 4.643). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 3.89 to 4.643, respectively, indicating that the test chemical has a strong to very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
[LogKoc: 4.544]
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