Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
Henry's law constant
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other: unpublished calculation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. Henry's Law constants of the C8, C12 and C18 derivates were calculated using EPIWIN v4.0, HENRYWIN v3.20.
GLP compliance:
no

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]

Results and discussion

Henry's Law constant Hopen allclose all
H:
0 Pa m³/mol
Temp.:
25 °C
H:
0 Pa m³/mol
Temp.:
25 °C
H:
0 Pa m³/mol
Temp.:
25 °C

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. Henry's Law constants of 1.2 x 10E-5 Pa x m³/mol (C8 derivate), 3.7 x 10E-5 Pa x m³/mol (C12 derivate) and 2 x 10E-4 Pa x m³/mol (C18 derivate, at 25°C each) were calculated using EPIWIN v4.0, HENRYWIN v3.20 (bond method). Based on the results, the C8, C12 and C18 derivate can be regarded as non-volatile from aqueous solution. 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

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. Henry's Law constants of 1.2 x 10E-5 Pa x m³/mol (C8 derivate), 3.7 x 10E-5 Pa x m³/mol (C12 derivate) and 2 x 10E-4 Pa x m³/mol (C18 derivate, at 25°C each) were calculated using EPIWIN v4.0, HENRYWIN v3.20 (bond method). Based on the results, the C8, C12 and C18 derivate can be regarded as non-volatile from aqueous solution. 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.