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Administrative data

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: no information available whether the calculation model is validated for the substance under investigation

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 (with 40-60 percentages in a substance) and the C18 derivates. The soil sorption coefficients (Koc) of the C8, C12 and the C18 derivates were calculated using EPIWIN v4.0, KOCWIN v2.00.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil

Test material

Constituent 1
Chemical structure
Reference substance name:
Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]
EC Number:
930-947-3
Cas Number:
146987-98-6
Molecular formula:
R-CO(NH)(CH2)(CH2)(CH2)N(Me2), whereas R=C8-18 (even numbered)
IUPAC Name:
Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]
Radiolabelling:
no

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
153 - 79 370
Type:
log Koc
Value:
2.2 - 4.9

Any other information on results incl. tables

Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 and the C18 derivates. The calculation using EPIWIN v4.0, KOCWIN v2.00 yielded soil sorption coefficients of 152.7 L/kg (log Koc = 2.2) (C8 derivate), 1853 L/kg (log Koc = 3.27) (C12 derivate) and 79370 L/kg (log Koc = 4.9) (C18 derivate). Based on the classification scheme of Blume and Ahlsdorf (1993), a strong (C8 derivate) and a very strong (C18 derivate) sorption onto soil organic matter is to be expected. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results and the conclusions thereof should be treated with care.

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Fatty acids, coco, reaction products with N,N-dimethyl-1,3-propanediamine represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, a calculation was conducted for the C8, C12 and the C18 derivates. The calculation using EPIWIN v4.0, KOCWIN v2.00 yielded soil sorption coefficients of 152.7 L/kg (log Koc=2.2) (C8 derivate), 1853 L/kg (log Koc=3.27) (C12 derivate) and 79370 L/kg (log Koc=4.9) (C18 derivate). Based on the classification scheme of Blume and Ahlsdorf (1993), a strong (C8 derivate) and a very strong (C18 derivate) sorption onto soil organic matter is to be expected. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results and the conclusions thereof should be treated with care.