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EC number: 202-816-4 | CAS number: 100-07-2
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
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Soil adsorption coefficient (Koc) of test chemical Anisoyl chloride was estimated using a structure estimation method based on molecular connectivity indices.
- GLP compliance:
- not specified
- Type of method:
- other: Structure estimation method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Anisoyl chloride
- Common name: 4-Methoxybenzoyl Chloride
- Molecular formula: C8H7ClO2
- Molecular weight: 170.5943 g/mol
- Smiles notation: c1(ccc(cc1)OC)C(=O)Cl
- InChl: 1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Computational methods:
- - Other: Koc value of chemical Anisoyl chloride was estimated using a structure estimation method based on molecular connectivity indices.
- Key result
- Type:
- Koc
- Value:
- 37 dimensionless
- Remarks on result:
- other: Log Koc= 1.568
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The adsorption coefficient (Koc) value of test substance Anisoyl chloride was estimated to be 37 calculated using a structure estimation method based on molecular connectivity indices.
- Executive summary:
Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Anisoyl chloride(CAS no. 100-07-2). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Anisoyl chloride was estimated to be 37 (Log Koc = 1.568). This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Reference
Description of key information
Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Anisoyl chloride(CAS no. 100-07-2) (HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Anisoyl chloride was estimated to be 37 (Log Koc = 1.568). This Koc value indicates that the substance Anisoyl chloride 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:
- 37
Additional information
Experimental study and various predicted data for the target compound Anisoyl chloride (CAS No. 100-07-2) and supporting study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:
In an experimental key study from authoritative database (HSDB and PubChem, 2017), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical Anisoyl chloride(CAS no. 100-07-2). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Anisoyl chloride was estimated to be 37 (Log Koc = 1.568). This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Anisoyl chloride (CAS No. 100 -07 -2). The soil adsorption coefficient i.e Koc value of Anisoyl chloride was estimated to be 11.11 L/kg (log Koc=1.0458) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Anisoyl chloride has a negligible sorption to soil and sediment and therefore have rapid 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 substance Anisoyl chloride was estimated to be 110 L/kg (log Koc = 2.041).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In a supporting study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7). The adsorption coefficient (Koc) value was calculated using an experimental logKow and regression derived equation. The adsorption coefficient (Koc) value of substance 1,4-Dimethoxybenzene was estimated to be 300 (Log Koc = 2.477). This Koc value indicates that the substance 1,4-Dimethoxybenzene has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above overall results for target chemical Anisoyl chloride (from authoritative database HSDB, PubChem, EPI suite and Comptox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance Anisoyl chloride ranges from 11.11–110 indicating that the test chemical Anisoyl chloride has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.
[LogKoc: 1.568]
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