DOCSLIB.ORG

The Safety Assessment of Fragrance Materials

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
The Safety Assessment of Fragrance Materials Regulatory Toxicology and Pharmacology Regulatory Toxicology and Pharmacology 37 (2003) 218–273 www.elsevier.com/locate/yrtph The safety assessment of fragrance materials David R. Bickers,a,* Peter Calow,b Helmut A. Greim,c Jon M. Hanifin,d Adrianne E. Rogers,e Jean-Hilaire Saurat,f I. Glenn Sipes,g Robert L. Smith,h and Hachiro Tagamii a Columbia University, New York, NY, USA b The University of Sheffield, Sheffield, England, UK c Technical University, Munich, Germany d Oregon Health Sciences University, Portland, OR, USA e Boston University, Boston, MA, USA f University of Geneva, Geneva, Switzerland g University of Arizona, Tucson, AZ USA h Imperial College, London, UK i Tohoku University, Sendai, Japan Received 20 May 2002 Abstract Safety evaluation of the large number of diverse chemicals used as fragrance ingredients follows a systematic prioritization of data generation and analysis, consideration of exposure and critical analysis of the quality of the available information. In prior publications the research priorities used by the Research Institute for Fragrance Materials (RIFM), and the methods of exposure estimation used by industry have been summarized. This paper provides details of the approach used by the RIFM Expert Panel (REXPAN), to examine the dermal effects, systemic toxicity and environmental consequences of the use of and exposure to fra- grance materials, which allow a reliable determination of safe use under intended conditions. The key to the usefulness of this analysis is the grouping of more than 2600 discrete ingredients into classes, based on chemical structures. Research sponsored by RIFM, data supplied by member companies, and relevant published reports from many sources are all considered during hazard characterization. A discussion is provided of REXPANÕs decision tree approach to assessing the dermal, systemic and environ- mental endpoints and the types and quality of data included. This overall process results in well-documented conclusions which are provided to the International Fragrance Association (IFRA) as the basis for consideration of a new or existing Fragrance Material Standard and to industry for appropriate product risk management actions. Ó 2003 Elsevier Science (USA). All rights reserved. 1. Introduction to the use of fragrances including irritant dermatitis, dyschromia, allergic contact dermatitis, and photosen- Fragrance materials are used in a wide variety of sitivity (phototoxicity and photoallergy) associated with consumer products ranging from perfumes to skin fragrances. A given fragrance product may contain products such as creams, lotions, detergents, and vari- 50–300 different ingredients, any one of which may give ous other personal and household products. The po- the product a certain esthetic and commercial ‘‘edge’’ tential for exposure to these materials in our society is, that a given manufacturer will be anxious to protect. therefore, very high, particularly for those products that Since the details of ingredients and formulations are come into direct contact with the skin. It is essential to carefully guarded by each proprietary organization, the minimize the number of potential skin disorders linked fragrance industry is often perceived as rather less than forthcoming by consumers and their physicians. The * Corresponding author. Address: Research Institute for Fragrance widespread use of fragrances in perfumery (Fenn, 1989) Materials, Inc. (RIFM), 50 Tice Boulevard, Woodcliff Lake, NJ 07677, and the development of perfumes (Schreiber, 1996) have USA. Fax: 1-201-689-8088. been described in detail. 0273-2300/03/$ - see front matter Ó 2003 Elsevier Science (USA). All rights reserved. doi:10.1016/S0273-2300(03)00003-5 D.R. Bickers et al. / Regulatory Toxicology and Pharmacology 37 (2003) 218–273 219 In general, three areas are of concern: harmful effects of fragrance chemicals on the skin including irritant dermatitis, allergic contact dermatitis, phototoxicity, and photoallergy; toxic effects that might arise through transdermal absorption of the fragrance chemical; en- vironmental consequences of fragrance chemicals in sewage and waste water from sewage treatment plants. In order to address these concerns in a systematic and responsible manner, the international fragrance industry established, in 1966, the science-based, not-for-profit Research Institute for Fragrance Materials (RIFM). The mission of the organization is to: 1. Engage in research and evaluation of fragrance mate- rials through an independent Expert Panel. 2. Determine safety in use. Fig. 1. 3. Gather, analyze, and publish scientific information. 4. Distribute scientific data and safety assessment judg- ments to RIFM members, industry associations and data from all pertinent published medical, toxicological other interested parties. and environmental literature (more than 39,000 refer- 5. Maintain an active dialogue with official interna- ences). tional agencies. In its early years, the Panel gave priority to dermal At the time RIFM was established, its leadership safety issues and accordingly the majority of experts were elected to create an Expert Advisory Panel (hereafter dermatologists and/or scientists with expertise in skin referred to as the Panel) of scientists and physicians to toxicology. More recently, with the growing awareness of guide and advise the Institute. Accordingly, the first the potential for transdermal absorption and inhalation meeting of the Panel took place at the ChemistÕs Club, and ingestion of fragrance materials leading to systemic New York City on July 7th 1967, chaired by a toxicolo- exposure and toxicity, it has become necessary to expand gist, Dr. Bernard Oser. Since that time, the Panel, drawn the PanelÕs focus. At present the Panel is multidisciplin- from the United States, Europe and Asia, has continued ary in nature with members having expertise in derma- to meet regularly three times per year. Two of the original tology, pharmacokinetics, toxicokinetics, toxicology, Panel members, both dermatologists, Drs. Raymond R. pathology, and environmental science. Suskind and Donald J. Birmingham, served for 30 years, The purpose of this paper is to outline the principles and they and their colleagues established the PanelÕs and procedures used by the Panel to assess the safety of standards for independence and scientific validation of its both existing and newly developed fragrance materials. decisions. Requirements for appointment to Panel The overall approach is described in four documents. membershipinclude expertise in the fields of dermatol- The first is the method by which RIFM selects its human ogy, toxicology, pathology, and/or environmental health research priorities, through a consideration of science; independence from the fragrance industry; and a volume of use, structure activity and known toxic effects research-based scientific background. The Panel period- (Ford et al., 2000). A similar system is used to select ically reviews its composition and identifies and elects environmental priorities through the use of predicted new members and its chair. RIFM provides administra- effect and no-effect concentrations (Salvito et al., 2002). tive support and sponsorship and day-to-day oversight Risk also is addressed by means of estimating exposure of studies that have been requested by the Panel. See from the use of fragrance ingredients in cosmetic prod- Opdyke (1984) for a historical perspective. ucts (Cadby et al., 2002). This paper describes the pro- Recently, some changes in the data review and eval- cess employed by the Panel to assess hazard and uation process have been made. These relate to the exposure, using chemical structure groupings to predict manner in which the Panel pursues its activities and and evaluate effects, a decision tree approach to deter- provides results to industry for proper stewardship of its mining the adequacy of data for review, and a deter- products. The entire process is summarized schemati- mination of safety under intended conditions of use. cally in Fig. 1. Outside experts and RIFM staff scientists provide consultation as needed. All information derived from 2. Principles the studies is maintained by RIFM in a database that currently includes 2665 fragrance materials, both natu- RIFMÕs scientific process for data collection and ral and synthetic. This database contains relevant re- evaluation is described in Fig. 2. Key to the initiation of ports from RIFM and the fragrance industry, as well as any work is an exhaustive survey of the published and 220 D.R. Bickers et al. / Regulatory Toxicology and Pharmacology 37 (2003) 218–273 Fig. 3. Fig. 2. characteristics be defined. Chemical structure helps to proprietary literature to determine what is known about predict transdermal absorption, metabolism and dispo- an individual fragrance ingredient. Concurrently, the sition and functional groups that can influence toxicity. criteria documents are used to select priorities for data Despite encompassing more than 2600 discrete chemi- generation. A preliminary assessment is then prepared cals, fragrance materials can be classified into some 23 for critical evaluation. basic structural groups (see Table 1 and Appendix A). It is necessary to have a systematic process and cri- In a joint exercise of the Expert Panel, RIFM staff teria for prioritization for subsequent review of struc- scientists and industry scientists, discrete organic turally related groups of materials. This takes into chemicals were divided into structural groups (structures account the major
Load more

Recommended publications
  • Safety Assessment of Alkyl Esters As Used in Cosmetics
    PINK Safety Assessment of Alkyl Esters as Used in Cosmetics CIR EXPERT PANEL MEETING DECEMBER 10-11, 2012 Memorandum To: CIR Expert Panel Members and Liaisons From: Monice M. Fiume MMF Senior Scientific Analyst/Writer Date: November 16, 2012 Subject: Amended Safety Assessment of Alkyl Esters as Used in Cosmetics Enclosed in the Amended Safety Assessment of Alkyl Esters as Used in Cosmetics. The status of this document is draft tentative amended report for CIR Expert Panel Review. This report was tabled at the September meeting so that historical use data from reports on ingredients previously reviewed by CIR could be added to the safety assessment. You will find these data incor- porated into Table 8. Incorporation of the historical data into the table allows the Panel a side-by-side comparison of the concentration reported when determining safety in the original safety assessments compared to the use data submitted with the current re-review. Increases in reported concentrations are highlighted. Also at the September meeting, the Panel deleted 16 alkyl ethylhexanoates from the report. Concern about the possible fetotoxicity of 2-ethylhexanoic acid, a possible metabolite of the ethylhexanoates, led to a determination that these ingredients are not “no brainers” and therefore, the ethylhexanoates should not be included in this review. The following unpublished data have been received since the last review. These data, which are included under the data tab of this submission, have been incorporated. 1. Personal Care Products Council. 2012. Updated concentration of use by FDA product category: alkyl esters and ethylhexanoates; 2. Personal Care Products Council.
    [Show full text]
  • RE-REVIEW Supplement Book 1 Alkyl Esters CIR EXPERT PANEL
    RE-REVIEW Supplement Book 1 Alkyl Esters CIR EXPERT PANEL MEETING MARCH 5-6, 2012 ALKYL ESTERS RE-REVIEW – SUPPLEMENTAL BOOK 1 Cetyl Esters and Other Previously Reviewed Alkyl Esters Cetyl Esters ...................................................................................................................................................... 1 Isopropyl Linoleate .......................................................................................................................................... 9 Cetearyl Octanoate (now Cetearyl Ethylhexanoate) ...................................................................................... 15 Octyl, Cetyl, and Isopropyl Palmitate ............................................................................................................ 25 Decyl and Isodecyl Oleate ............................................................................................................................. 48 Butyl, Cetyl Isobutyl, Isocetyl, Isopropyl, Myristyl, and Octyl Stearate ....................................................... 59 Isostearyl Neopentanoate ............................................................................................................................... 99 Arachidyl Propionate ................................................................................................................................... 121 Isopropyl Isostearate .................................................................................................................................... 131 Cetyl,
    [Show full text]
  • Amended Safety Assessment of Alkyl Esters As Used in Cosmetics
    Amended Safety Assessment of Alkyl Esters as Used in Cosmetics Status: Tentative Amended Report for Public Comment Release Date: December 18, 2012 Panel Meeting Date: March 18-19, 2013 All interested persons are provided 60 days from the above release date to comment on this safety assessment and to identify additional published data that should be included or provide unpublished data which can be made public and included. Information may be submitted without identifying the source or the trade name of the cosmetic product containing the ingredient. All unpublished data submitted to CIR will be discussed in open meetings, will be available at the CIR office for review by any interested party and may be cited in a peer-reviewed scientific journal. Please submit data, comments, or requests to the CIR Director, Dr. F. Alan Andersen. The 2012 Cosmetic Ingredient Review Expert Panel members are: Chairman, Wilma F. Bergfeld, M.D., F.A.C.P.; Donald V. Belsito, M.D.; Ronald A. Hill, Ph.D.; Curtis D. Klaassen, Ph.D.; Daniel C. Liebler, Ph.D.; James G. Marks, Jr., M.D., Ronald C. Shank, Ph.D.; Thomas J. Slaga, Ph.D.; and Paul W. Snyder, D.V.M., Ph.D. The CIR Director is F. Alan Andersen, Ph.D. This report was prepared by Monice M. Fiume, Senior Scientific Analyst/Writer, and Bart Heldreth, Ph.D., Chemist CIR. Cosmetic Ingredient Review 1101 17th Street, NW, Suite 412 ♢ Washington, DC 20036-4702 ♢ ph 202.331.0651 ♢ fax 202.331.0088 ♢ [email protected] TABLE OF CONTENTS Abstract .....................................................................................................................................................................................................................
    [Show full text]
  • “Inert” Ingredients Used in Organic Production
    “Inert” Ingredients Used in Organic Production Terry Shistar, PhD A Beyond Pesticides Report he relatively few registered pesticides allowed in organic production are contained in product formulations with so-called “inert” ingredients that are not disclosed on the T product label. The “inerts” make up the powder, liquid, granule, or spreader/sticking agents in pesticide formulations. The “inerts” are typically included in products with natural or synthetic active pesticide ingredients recommended by the National Organic Standards Board (NOSB) and listed by the National Organic Program (NOP) on the National List of Allowed and Prohibited Substances. Any of the pesticides that meet the standards of public health and environmental protection and organic compatibility in the Organic Foods Production Act (OFPA) may contain “inert” ingredients. Because the standards of OFPA are different from those used by the U.S. Environmental Protection Agency (EPA) to regulate pesticides and given changes in how the agency categorizes inerts, the NOSB has adopted a series of recommendations since 2010 that established a substance review process as part of the sunset review. NOP has not followed through on the Board’s recommendations and, as a result, there are numerous materials in use that have not been subject to OFPA criteria. This report (i) traces the history of the legal requirements for review by the NOSB, (ii) identifies the universe of toxic and nontoxic materials that make of the category of “inerts” used in products permitted in organic production, and (iii) suggests a path forward to ensure NOSB compliance with OFPA and uphold the integrity of the USDA organic label.
    [Show full text]
  • Sorbent Pens™ for Next Generation Headspace Analysis Featured Chromatograms
    Sorbent Pens™ For Next Generation Headspace Analysis Featured Chromatograms Abundance 15 2e+08 1.8e+08 1.6e+08 1.4e+08 1.2e+08 1e+08 13 6 8e+07 2 6e+07 8 5 4e+07 4 11 14 3 2e+07 7 10 1 9 12 0 Time--> 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 Brie Cheese Duplicate Analysis TIC: 16081501.D\data.ms SORBENT PEN™ #1 Abundance 1.1e+07 8 23 1e+07 9000000 8000000 2 7000000 6000000 5000000 4000000 3000000 19 4 2000000 7 15 *20 22 24 1000000 1 9 11 14 16 17 10 12 21 3 5 6 13 18 0 Time--> 10.00 15.00 20.00 25.00 30.00 35.00 SORBENT PEN™ #2 Abundance 8 23 1.1e+07 1e+07 9000000 8000000 2 7000000 6000000 5000000 4000000 3000000 19 4 7 15 2000000 22 14 17 24 1000000 1 9 10 11 *20 21 12 16 3 5 6 13 18 0 Time--> 10.00 15.00 20.00 25.00 30.00 35.00 *Difference in Dodecanoic acid, ethyl ester caused by difficulty in maintaining exact amount of cheese sample oxidation from run to run, and expected variations in sample homegeneity. Instrument: 5800-SPDU (Sorbent Pen Desorption Unit) 1. 4-Heptanone 14. 2-Undecanone Technique: VASE (Vacuum Assisted Sorbent Extraction) 2. 2-Heptanone 15. n-Decanoic acid Run date: August 15, 2016 3. Benzaldehyde 16. Decanoic acid, ethyl ester Sample description: Brie Cheese 4. 2-Octanone 17.
    [Show full text]
  • Fuzzy Divisive Hierarchical Clustering of Solvents According to Their Experimentally and Theoretically Predicted Descriptors
    S S symmetry Article Fuzzy Divisive Hierarchical Clustering of Solvents According to Their Experimentally and Theoretically Predicted Descriptors Miroslava Nedyalkova 1, Costel Sarbu 2 , Marek Tobiszewski 3 and Vasil Simeonov 4,* 1 Department of Inorganic Chemistry, Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd., Sofia 1164, Bulgaria; [email protected]fia.bg 2 Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400084 Cluj-Napoca, Romania; [email protected] 3 Department of Analytical Chemistry, Chemical Faculty, Gda´nskUniversity of Technology (GUT), 11/12 G. Narutowicza St., 80-233 Gda´nsk,Poland; [email protected] 4 Department of Analytical Chemistry, Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd., Sofia 1164, Bulgaria * Correspondence: [email protected]fia.bg Received: 5 September 2020; Accepted: 22 October 2020; Published: 24 October 2020 Abstract: The present study describes a simple procedure to separate into patterns of similarity a large group of solvents, 259 in total, presented by 15 specific descriptors (experimentally found and theoretically predicted physicochemical parameters). Solvent data is usually characterized by its high variability, different molecular symmetry, and spatial orientation. Methods of chemometrics can usefully be used to extract and explore accurately the information contained in such data. In this order, advanced fuzzy divisive hierarchical-clustering methods were efficiently applied in the present study of a large group of solvents using specific descriptors. The fuzzy divisive hierarchical associative-clustering algorithm provides not only a fuzzy partition of the solvents investigated, but also a fuzzy partition of descriptors considered. In this way, it is possible to identify the most specific descriptors (in terms of higher, smallest, or intermediate values) to each fuzzy partition (group) of solvents.
    [Show full text]
  • Cosmetic Raw Material Analysis and Quality
    Cosmetic Raw Material Analysis and Quality Volume I Hydrocarbons, Glycerides, Waxes and Other Esters »»SKrIONAL FEDER·'17' C 1· 180 4 So~457'/ES OF COSMET,c 606> 0 4 f 6 Cosmetic Raw Material Analysis and Quality Volume I: Hydrocarbons, Glycerides, Waxes and Other Esters Edited by Hilda Butler Monograph Coordinators Luigi Rigano and Tasuku Takamatsu Published on behalf of the International Federation of Societies of Cosmetic Chemists by ~-/ MICELLE PRESS Weymouth, Dorset, England Copyright © 1994 by the International Federation of the Societies of Cosmetic Chemists All rights reserved. Apart from any fair dealing for the purposes of research or private study, or criticism or review, as permitted underthe UKCopyright Designs and Patents Act, 1988, nopart ofthis publication maybe reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical photocopying, recording or otherwise, without the priorpermission in writingofthe International Federationofthe Societies ofCosmetic Chemists, or in the case of reprographic reproduction only in accordance with the terms of the licences issued by the Copyright Licensing Agency in the UK, or in accordance with the terms of licences issued by the appropriate reproduction rights organization outside the UK. A catalogue record for this book is available from the British Library ISBN: 1-870228-11-1 Published on behalf of the International Federation of the Societies of Cosmetic Chemists by Micelle Press 12 Ullswater Crescent, Weymouth, Dorset DT3 5HE, England IFSCC Secretariat G.T. House, 24-26 Rothesay Road, Luton, Beds LUl 1QX England Printed and bound in Great Britain by Redwood Books, Trowbridge, Wiltshire The International Federation of Societies of Cosmetic Chemists The International Federation of Societies of Cosmetic Chemists (IFSCC) is an international association which links national societies of cosmetic chemists and which is dedicated to international cooperation in cosmetic science and technology.
    [Show full text]
  • Estimated Carboxylic Acid Ester Hydrolysis Rate Constants for Food
    CORE Metadata, citation and similar papers at core.ac.uk Provided by Nature Precedings 1 Estimated carboxylic acid ester hydrolysis rate constants for food and beverage 2 aroma compounds 3 4 Sierra Rayne a,* and Kaya Forest b 5 6 a Chemologica Research, PO Box 74, 318 Rose Street, Mortlach, Saskatchewan, Canada, S0H 3E0 7 b Department of Environmental Engineering, Saskatchewan Institute of Applied Science and 8 Technology, Palliser Campus, PO Box 1420, 600 6th Avenue NW, Moose Jaw, Saskatchewan, Canada, 9 S6H 4R4 10 11 * Corresponding author. Tel.: +1 306 690 0573. E-mail address: [email protected] (S. Rayne). 12 Nature Precedings : doi:10.1038/npre.2011.6471.1 Posted 28 Sep 2011 1 13 Abstract 14 15 Aroma compounds in the Flavornet database were screened for potentially hydrolyzable carboxylic 16 acid ester functionalities. Of the 738 aroma compounds listed in this database, 140 molecules contain 17 carboxylic acid ester groups that may be amenable to hydrolysis in various food and beverage products. 18 Acid- (kA) and base- (kB) catalyzed and neutral (kN) hydrolysis rate constants in pure water at 25°C 19 were estimated for these aroma compounds. Where available, good agreement between theoretical and 20 experimental hydrolytic half-lives was obtained at various pH values. Wide ranges and broad frequency 21 distributions for kA, kB, and kN are expected among the various hydrolyzable aroma compounds, with -8 -4 -1 -1 -4 -1 -1 22 estimated kA ranging from 3.7×10 to 4.7×10 M s , estimated kB ranging from 4.3×10 to 43 M s , -17 -9 -1 -1 23 and estimated kN ranging from 4.2×10 to 7.6×10 M s .
    [Show full text]
  • Over 45 Years of Credibility & Reliability
    G.J. CHEMICAL CO., INC. • 40 Veronica Ave • Somerset NJ 08873 • P 973.589.1450 • F 732.249.0082 Over 45 years of Credibility & Reliability G.J. Chemical is an active member of The National Association of Chemical Distributors (NACD), as well as SOCMA, DCAT and ILDA. We operate under Responsible Care Guidelines, maintain an extensive on-site laboratory and adhere to strict QC/QA practices such as cGMP guidelines. G.J. Chemical is family owned and operated and has been in the chemical business for over 45 years. G.J. Chemical is also certified by the New Jersey Commerce & Economic Growth Commission as a Women Business Enterprise. G.J. has solidified its presence in the industry by making substantial investments into expansion and diversification programs. G.J. Chemical is a credible, reliable partner that can help you succeed well into the next century. Corporate Offices: 40 Veronica Ave Somerset, NJ 08873 Phone: 973-589-1450 Fax: 732-249-0082 Production Facility: 128 Doremus Ave., Newark, NJ 07105 Phone: 973-589-4176 Fax: 973-589-3072 Warehouse Location: 370-376 Adams St., Newark, NJ 07114 Phone: 973-589-1450 Fax: 732-249-0082 Minimum Order: $150 for orders shipped F.O.B. our facilities, Newark, NJ $250 or orders shipped prepaid (delivered price). Terms: Net 30 days after shipment Office Hours: 9:00 a.m. to 5:00 p.m. Monday - Friday EST G.J. Chemical is Customer Driven: We offer the flexibility in product lines, product specifications, custom formulations, packaging and labeling to help you meet your changing needs and solve your most pressing problems.
    [Show full text]
  • A Chemical Analysis of Flavor Differences in Chocolate Coconut Rum Porter
    A Chemical Analysis of Flavor Differences in Chocolate Coconut Rum Porter A Major Qualifying Project Report Submitted to the Faculty of WORCESTER POLYTECHNIC INSTITUTE In partial fulfillment of the requirements for the degree of Bachelor of Science in the field of Chemical Engineering Sponsored by: Purgatory Beer Company 670 Linwood Ave, Whitinsville, MA 01588 Authors: Joseph Crognale Tyler Donovan Shane O’Dell Advised by: Professor Stephen Kmiotek This report represents the work of WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review. For more information about the projects program at WPI, please see http://www.wpi.edu/academics/ugradstudies/project-learning.html Abstract The origin of the batch-to-batch inconsistency in flavor of Purgatory Beer Company’s Fiero Coconut Rum porter was investigated by extracting organic compounds from desirable and undesirable batches of porter and quantifying them using GC-MS. The concentration and occurrence of key flavor compounds were compared between the samples and showed that the undesirable batch contained more unpleasant organoleptic compounds and was more acidic. Based on the marked inconsistency in chemical profile between batches, the team recommended quality control be improved through more accurate monitoring and consistent control of the fermentation temperature, oxygenation of wort and beer, order of ingredient addition to the fermentation broth, reuse
    [Show full text]
  • Ep 1256336 A2
    Europäisches Patentamt *EP001256336A2* (19) European Patent Office Office européen des brevets (11) EP 1 256 336 A2 (12) EUROPEAN PATENT APPLICATION (43) Date of publication: (51) Int Cl.7: A61K 7/48 13.11.2002 Bulletin 2002/46 (21) Application number: 02252757.6 (22) Date of filing: 18.04.2002 (84) Designated Contracting States: (72) Inventor: Butuc, Steluta Gina AT BE CH CY DE DK ES FI FR GB GR IE IT LI LU Woodlands, Texas 77380 (US) MC NL PT SE TR Designated Extension States: (74) Representative: Blake, John Henry Francis et al AL LT LV MK RO SI Brookes Batchellor 102-108 Clerkenwell Road (30) Priority: 11.05.2001 US 853552 London EC1M 5SA (GB) (71) Applicant: Penreco Houston, TX 77002 (US) (54) Two-phase gel composition (57) Two-phase gel compositions are provided. The pounds and has a viscosity η which is greater than or two-phase gel compositions are obtained by mixing a equal to η1 and which is greater than or equal to η2. The gelled ester composition comprising a mixture of an es- two-phase gel compositions are also obtained by mixing ter compound and a polymer compound selected from a gelled ether composition, a gelled alcohol composi- the group consisting of triblock copolymers, star poly- tion, a gelled naturally-occurring fat and oil composition mers, radial polymers, multi-block copolymers, and a or a combination thereof with a hydrophobic, non polar combination thereof and a hydrophobic, non polar sol- solvent. The two-phase gel compositions may be used vent. The gelled ester composition has a viscosity η1 to suspend various solids, liquids and/or gases.
    [Show full text]
  • Predicting Abraham Model Solvent Coefficients Jean-Claude Bradley1, Michael H Abraham2, William E Acree Jr3 and Andrew SID Lang4*
    Bradley et al. Chemistry Central Journal (2015) 9:12 DOI 10.1186/s13065-015-0085-4 RESEARCH ARTICLE Open Access Predicting Abraham model solvent coefficients Jean-Claude Bradley1, Michael H Abraham2, William E Acree Jr3 and Andrew SID Lang4* Abstract Background: The Abraham general solvation model can be used in a broad set of scenarios involving partitioning and solubility, yet is limited to a set of solvents with measured Abraham coefficients. Here we extend the range of applicability of Abraham’s model by creating open models that can be used to predict the solvent coefficients for all organic solvents. Results: We created open random forest models for the solvent coefficients e, s, a, b, and v that had out-of-bag R2 values of 0.31, 0.77, 0.92, 0.47, and 0.63 respectively. The models were used to suggest sustainable solvent replacements for commonly used solvents. For example, our models predict that propylene glycol may be used as a general sustainable solvent replacement for methanol. Conclusion: The solvent coefficient models extend the range of applicability of the Abraham general solvation equations to all organic solvents. The models were developed under Open Notebook Science conditions which makes them open, reproducible, and as useful as possible. Keywords: Abraham general solvation model, Solvent coefficients, Sustainable solvents, Solvent replacement, Partition coefficients, Solubility Background and (E, S, A, B, V) are the solute descriptors: E is the The Abraham model was developed and is widely used solute excess molar refractivity in units of (cm^3/mol)/ to predict partition coefficients for both conventional or- 10, S is the solute dipolarity/polarizability, A and B are ganic solvents [1-11] and ionic liquid solvents [12,13], the overall or summation hydrogen bond acidity and for the partitioning of drug molecules between blood basicity, and V is the McGowan characteristic volume in and select body organs [14-18], and for partitioning into units of (cm^3/mol)/100.
    [Show full text]