Registration Dossier
Registration Dossier
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EC number: 291-907-2 | CAS number: 90506-45-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Determination of the log Koc is not expected to be determinable with justifiable expenditure. Hence, the log Koc of Silastol H 200-TS is calculated with the program KOWWIN 1.68.
- Justification for type of information:
- For calculation of the soil adsorption coefficient (koc) of the substance the EPI (Estimation Programs Interface) Suite™, a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), was used.
The included program KOCWIN estimates the koc using two different estimation methodologies:
1. the Sabljic molecular connectivity method with improved correction factors
2. the traditional method based on log KOW
The Sabljic molecular connectivity method is solely based on the Molecular Connectivity Index (MCI) which is a method that runs directly from structure to activity. Molecular Connectivity Indices are representation of molecular structure. The molecule is regarded as a sum of the bonds connecting pairs of atoms which are encoded by the cardinal number (delta) and represents the count of all bonded atoms other than hydrogen. The molecule is than splitted into fragments which are encoded by the corresponding delta values. The delta value of each atom forming a bond pair designate a bond value and these values are then summed over all the bonds to calculate the molecular connectivity index.
The traditional method using measured Kow values uses correlations between the log Kow and the Koc. For polar and non-polar compunds separate regression equations are used.
For non-polar compounds: log Koc = 0.8679 log Kow - 0.0004
For polar compounds correction factors are implemented. - Principles of method if other than guideline:
- For the calculation of the log Koc the program KOWWIN 1.68 (US EPA 2012 Estimation Programs Interface Suite" for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA) was used.
- GLP compliance:
- not specified
- Type:
- log Koc
- Value:
- 4.872
- Remarks on result:
- other: phosphoric acid monoalkyl ester, potassium salt
- Conclusions:
- The log Koc of Silastol H 200-TS is calculated as 4.872 - 10.714.
- Executive summary:
For the calculation of the log Koc the program KOWWIN 1.68 (US EPA 2012 Estimation Programs Interface Suite" for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA) was used.
1. phosphoric acid monoalkyl ester, potassium salt 34%: Log Koc (KOWWIN v1.68 estimate, MCI method) = 4.872
2. phosphoric acid dialkyl ester, potassium salt 50% Log Koc (KOWWIN v1.68 estimate, MCI method) = 9.595
3. diphosphoric acid dialkyl ester, potassium salt 13% Log Koc (KOWWIN v1.68 estimate, MCI method) = 10.714
Reference
1. phosphoric acid monoalkyl ester, potassium salt 34%: Log Koc (KOWWIN v1.68 estimate, MCI method) = 4.872
2. phosphoric acid dialkyl ester, potassium salt 50% Log Koc (KOWWIN v1.68 estimate, MCI method) = 9.595
3. diphosphoric acid dialkyl ester, potassium salt 13% Log Koc (KOWWIN v1.68 estimate, MCI method) = 10.714
The log Koc of Silastol H 200-TS is calculated as 4.872 - 10.714.
Description of key information
average Koc of UVCB; calculation according to Koc values of percentage share of individual constituent
For the calculation of the log Koc the program KOWWIN 1.68 (US EPA 2012 Estimation Programs Interface Suite" for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA) was used.
1. phosphoric acid monoalkyl ester, potassium salt 34%: Log Koc (KOWWIN v1.68 estimate, MCI method) = 4.872
2. phosphoric acid dialkyl ester, potassium salt 50% Log Koc (KOWWIN v1.68 estimate, MCI method) = 9.595
3. diphosphoric acid dialkyl ester, potassium salt 13% Log Koc (KOWWIN v1.68 estimate, MCI method) = 10.714
Key value for chemical safety assessment
- Koc at 20 °C:
- 7.9
Additional information
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