Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: US EPA accepted QSAR method for organic chemicals properties assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR
Principles of method if other than guideline:
HENRYWIN Program (v3.20)
GLP compliance:
no
Remarks:
not applicable to QSAR models

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Mineral Paraffin Oil is a complex UVCB substance. Data for components.

Results and discussion

Any other information on results incl. tables

Overview of QSARs estimations on Henry’s law constant (HLC) of Mineral Paraffin Oil components

Method

 

Results

Remarks

Reference

Pentadecane, C15H32(CAS No. 629-62-9)

 

QSAR estimate

=21.9 atm-m3/mole

=2.22 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=37.9 atm-m3/mole

=3.84 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Hexadecane, C16H34(CAS No. 544-76-3)

 

QSAR estimate

=29 atm-m3/mole

=2.94 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=53.5 atm-m3/mole

=5.42 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Heptadecane, C17H36(CAS No. 629-78-7)

 

QSAR estimate

=38.5 atm-m3/mole

=3.91 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=75.6 atm-m3/mole

=7.66 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Octadecane, C18H38(CAS No. 593-45-3)

 

QSAR estimate

=51.2 atm-m3/mole

=5.18 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=107 atm-m3/mole

=1.08 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Nonadecane, C19H40(CAS No. 629-92-5)

 

QSAR estimate

=67.9 atm-m3/mole

=6.88 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=151 atm-m3/mole

=1.53 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Eicosane, C20H42(CAS No. 112-95-8)

 

QSAR estimate

=90.2 atm-m3/mole

=9.14 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=213 atm-m3/mole

=2.16 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Henicosane, C21H44(CAS No. 629-94-7)

 

QSAR estimate

=120 atm-m3/mole

=1.21 x 107Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=301 atm-m3/mole

=3.05 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Docosane, C22H46(CAS No. 629-97-0)

 

QSAR estimate

=159 atm-m3/mole

=1.61 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=425 atm-m3/mole

=4.31 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Tricosane, C23H48(CAS No. 638-67-5)

 

QSAR estimate

=211 atm-m3/mole

=2.14 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=600 atm-m3/mole

=6.08 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Tetracosane, C24H50 (CAS No. 646-31-1)

 

QSAR estimate

=280 atm-m3/mole

=2.84 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=848 atm-m3/mole

=8.59 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Pentacosane, C25H52 (CAS No. 629-99-2)

 

QSAR estimate

=372 atm-m3/mole

=3.77 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=1200 atm-m3/mole

=1.21 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Hexacosane, C26H54 (CAS No 630-01-3)

 

QSAR estimate

=494 atm-m3/mole

=5.00 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=1690 atm-m3/mole

=1.71 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Heptacosane, C27H56 (CAS No. 593-49-7)

 

QSAR estimate

=655 atm-m3/mole

=6.64 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=2390 atm-m3/mole

=2.42 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Octacosane, C28H58 (CAS No. 630-02-4)

 

QSAR estimate

=870 atm-m3/mole

=8.82 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=3380 atm-m3/mole

=3.42 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Nonacosane, C29H60 (CAS No. 630-03-5)

 

QSAR estimate

=1150 atm-m3/mole

=1.17 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=4770 atm-m3/mole

=4.83 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Triacontane, C30H62(CAS No. 638-68-6)

 

QSAR estimate

=1530 atm-m3/mole

=1.55 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)

 

=6740 atm-m3/mole

=6.83 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)

 

Valid with restrictions (2); QSAR method;

Estimated values

HENRYWIN v.3.20

(US EPA, EPI Suite v 4.00)

Applicant's summary and conclusion

Conclusions:
Henry’s law constant at 25oC; Bond Estimation Method: 21.9 atm-m3/mole to 1530 atm-m3/mole (QSAR estimated)