Method and system for determining solubility of composition in aqueous environment comprising surfactant molecules

Abstract

A method (100) of determining the solubility of a composition in an aqueous environment comprising surfactant molecules, comprising:-an inputting step (105) of inputting at least one digital identifier of a physical perfuming ingredient, the resulting input being representative of the composition of the represented physical perfuming ingredient,-a selecting step (110) of selecting the composition of the represented physical perfuming ingredient, the present invention relates to a method for operating a physical perfuming ingredient, comprising:-a step (115) of selecting at least one physical surfactant molecular digital identifier,-a step (115) of calculating a value representative of the total solubility of the respective physical perfuming ingredient in an aqueous environment wherein the aqueous environment, the at least one selected physical surfactant and the composition define a mixture,-a step (120) of calculating a value representative of the total solubility of the respective physical perfuming ingredient in the aqueous environment, the present invention relates to a method for preparing a composition comprising:-a step (130) of calculating a value representative of the difference in hydrophilicity and lipophilicity of said mixture,-a step (125) of determining a value representative of the solubility of the composition in an aqueous environment, and-a step (130) of providing at least one determined solubility of the composition.

Description

Technical Field

[0001] The present invention relates to a method for determining the solubility of a composition in an aqueous environment containing surfactant molecules and a system for determining the solubility of a composition in an aqueous environment containing surfactant molecules. It is particularly suitable for the fields of flavor and fragrance design, consumer product fragrance, home care consumer products, body care, personal care, cosmetics and oral care. Background Art

[0002] Traditionally, fragrances (or compositions) have been manufactured and used in conjunction with a specific application substrate (or base). If a fragrance has solubility issues, the fragrance needs to be reworked until a soluble version is found. This process is usually done on a trial and error basis, using general formulation knowledge and techniques in the field.

[0003] For example, it is well known that adding solubilizers to fragrances can improve their solubility in the surfactant base. Fragrances can also be diluted with solvents commonly used in perfumes. However, this process is cumbersome and time-consuming. Moreover, the addition of functional ingredients reduces the concentration of the fragrance in the final application, thereby reducing the olfactory effect of the fragrance. Moreover, large amounts of solubilizers have the disadvantage of reducing the sensory effect of the fragrance after dilution of aqueous surfactant applications for personal care and home care. Therefore, an approach that can rationalize and optimize the use of functional ingredients, i.e., adding only the strictly necessary concentration, can improve the olfactory performance of the fragrance.

[0004] In the past, very basic descriptors have been used to predict fragrance solubility, such as the logarithm of the n-octanol-water partition coefficient (logP O / W ). It turns out that such a descriptor is not sufficient.

[0005] Jean-Louis Salager et al. disclosed another method in the publication “How to Use the Normalized Hydrophilic-Lipophilic Deviation (HLDN) Concept for the Formulation of Equilibrated and Emulsified Surfactant-Oil-Water Systems for Cosmetics and Pharmaceutical Products” published in Cosmetics 2020, 7, 57.

[0006] This approach is limited to the hydrophilic-lipophilic deviation (HLD) model that describes the stability of oil-water-surfactant mixtures (ie, microemulsions and emulsions).

[0007] However, the HLD model can only predict the solubility trend of oil / water in microemulsions, which is related to the formulation parameters. In addition, the HLD model can only work accurately when both oil and water are present in large quantities and, most importantly, close to equal. When one of the two phases is present in excess, such as in perfumed consumer products, where under typical application conditions, water may be as high as 95-98% and oil only 0.5-1%, then the prediction or approximation of the solubility of fragrance oils becomes very inaccurate or unattainable.

[0008] Therefore, there is currently no satisfactory system that can automatically determine the solubility of fragrance ingredients in an application base. Summary of the invention

[0009] The present invention aims to remedy all or part of these disadvantages.

[0010] To this end, according to a first aspect, the present invention aims to provide a method for determining the solubility of a composition in an aqueous environment containing surfactant molecules, comprising:

[0011] - an input step of inputting on a computer interface at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient,

[0012] - a selection step, which selects at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule,

[0013] - a calculation step of calculating, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture,

[0014] - a calculation step of calculating, by a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the hydrophilicity-lipophilicity difference of said mixture,

[0015] - a determination step of determining, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated hydrophilicity-lipophilicity difference, and

[0016] - providing a step of providing at least one determined solubility of the composition on a computer interface.

[0017] Such a provision allows prediction of the performance of a perfuming ingredient in an aqueous environment relative to a determined application base. Such a provision further allows prediction of the performance of a perfuming composition in an aqueous environment relative to a determined application base. Such a provision further allows increased throughput of fragrance composition solubility screening. Such a provision allows prediction of the solubility limit of a particular fragrance composition. Furthermore, such a provision allows dynamic formulation of fragrance compositions, providing users with the ability to optimize the performance of their fragrance compositions.

[0018] In a specific embodiment, the method object of the present invention also includes a calculation step, which calculates a value representing the maximum stable temperature for the mixture by a computing system, and the temperature is used in a determination step of determining a value representing the solubility of the composition in an aqueous environment including micelles of at least one selected surfactant molecule.

[0019] Such embodiments can accurately predict the maximum stable temperature beyond which the composition will not accurately achieve performance levels.

[0020] In a specific embodiment, the maximum stable temperature is calculated using the following formula:

[0021]

[0022] in:

[0023] -HLD is the hydrophilicity-lipophilicity difference of the mixture,

[0024] -Cc is the characteristic curvature of the surfactant molecule,

[0025] -EACN is the equivalent alkane carbon number of the perfuming ingredient,

[0026] -S is the concentration of the electrolyte in the mixture,

[0027] -A is the concentration of alcohol in the mixture,

[0028] -k, f and t are constants.

[0029] In a particular embodiment, the total solubility of the perfuming ingredient is calculated using the following formula:

[0030]

[0031] in:

[0032] - is the solubility of the fragrance component in water,

[0033] -c Sis the concentration of micellar surfactant in the mixture,

[0034] - is the molecular volume of the surfactant molecule,

[0035] - is the n-octanol-water partition coefficient of the perfuming ingredient,

[0036] -AF is the affinity factor for surfactant molecules.

[0037] In a particular embodiment, the hydrophilicity-lipophilicity difference of the perfuming ingredient is calculated using the following formula:

[0038] HLD=ln(S)-k·EACN-f(A)+Cc-t·(ΔT)

[0039] in:

[0040] -S is the concentration of the electrolyte in the mixture,

[0041] -EACN is the equivalent alkane carbon number of the perfuming ingredient,

[0042] -A is the concentration of alcohol in the mixture,

[0043] -ΔT is the temperature difference between the mixture and the reference temperature,

[0044] -Cc is the characteristic curvature of the surfactant molecule,

[0045] -k, f and t are constants.

[0046] In a particular embodiment, the method object of the present invention further comprises a determination step, which determines, by means of a computing system, an adjusted amount of at least one input physical perfuming ingredient, represented by at least one input physical perfuming ingredient digital identifier, at least one input physical perfuming ingredient digital identifier as a function of the determined solubility of the composition in an aqueous environment, so as to reach the target hydrophilicity-lipophilicity difference, the providing step being configured to provide the determined adjusted concentration.

[0047] Such an embodiment allows for dynamic adjustment of the composition by reducing the amount of perfuming ingredients that negatively impact the solubility properties of the composition.

[0048] In a specific embodiment, the method object of the present invention also includes a determining step, which determines at least one additional physical solubilizer digital identifier by a computing system, wherein the physical solubilizer digital identifier represents a physical solubilizer to be input into the composition as a function of the determined solubility of the composition in an aqueous environment to achieve a target hydrophilicity-lipophilicity difference, and the providing step is configured to provide the determined additional solubilizer digital identifier.

[0049] Such embodiments allow for dynamic tuning of the composition by adding molecules that positively impact the solubility properties of the composition.

[0050] In a specific embodiment, the method object of the present invention also includes a determination step, which determines at least one additional physical solvent digital identifier by a computing system, which physical solvent digital identifier represents a physical solvent to be input into the composition as a function of the determined solubility of the composition in an aqueous environment to achieve a target hydrophilicity-lipophilicity difference, and the providing step is configured to provide the determined additional solvent digital identifier.

[0051] Such embodiments allow for dynamic tuning of the composition by adding molecules that positively impact the solubility properties of the composition.

[0052] In a particular embodiment, the method object of the present invention further comprises a determination step, which determines, by means of a computing system, at least one physical perfuming ingredient digital identifier to be removed as a function of the determined solubility of the composition in an aqueous environment, so as to achieve a target hydrophilicity-lipophilicity difference, said providing step being configured to provide the determined corresponding physical perfuming ingredient digital identifier.

[0053] Such an embodiment allows for dynamic adjustment of the composition by removing perfuming ingredients that negatively impact the solubility properties of the composition.

[0054] In a specific embodiment, the method of the present invention also aims to:

[0055] - a comparison step, which involves comparing, by a computing system, the determined solubility of the composition in an aqueous environment with at least one threshold value, and

[0056] - a determination step of determining, by means of a computing system, at least one physical cause digital identifier of the result of the comparison step,

[0057] The providing step is configured to provide a numerical identifier for each of said physical reasons.

[0058] Such an embodiment can provide a fragrance designer with reasons why a composition may not perform well, thereby avoiding an empirical trial and error approach.

[0059] In a particular embodiment, the method object of the present invention further comprises an assembling step, which assembles the composition.

[0060] Such an embodiment allows for the materialization of digital compositions.

[0061] In a particular embodiment, the method object of the present invention further comprises a construction step, which constructs at least one database, said database comprising:

[0062] - a physical fragrance ingredient digital identifier associated with at least one physical fragrance ingredient parameter value, and

[0063] - a physical surfactant molecule digital identifier is associated with at least one physical surfactant molecule parameter value,

[0064] Therein, at least one of the physical perfuming ingredient parameter values ​​and at least one of the physical surfactant molecule parameter values ​​are used in the operation step and / or calculation step.

[0065] According to a second aspect, the present invention is directed to a system for determining the solubility of a composition in an aqueous environment containing surfactant molecules, comprising:

[0066] - input means for inputting, on a computer interface, at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient,

[0067] - a selection device for selecting at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule,

[0068] - calculation means for calculating, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture,

[0069] - calculation means which calculate, by means of a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the difference in hydrophilicity and lipophilicity of said mixture,

[0070] - determination means which determine, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated hydrophilicity-lipophilicity difference, and

[0071] - providing means for providing at least one determined solubility of a composition on a computer interface.

[0072] The system object of the present invention has the same advantages as the method object of the present invention. BRIEF DESCRIPTION OF THE DRAWINGS

[0073] Other advantages, objects and specific features of the present invention will be apparent from the non-exhaustive description of at least one specific method or system that is the object of the present invention, taken in conjunction with the accompanying drawings, in which:

[0074] Figure 1 A first specific sequence of steps of the method object of the present invention is schematically shown,

[0075] Figure 2 A second specific sequence of steps of the method object of the present invention is schematically shown,

[0076] Figure 3 Schematically shows a specific implementation of the system object of the present invention,

[0077] Figure 4 schematically shows a first two-dimensional diagram representing the performance of the composition in terms of solubility,

[0078] Figure 5 A second two-dimensional diagram is schematically shown, which represents the performance of the composition in terms of solubility.

[0079] Figure 6 A two-dimensional graph is schematically shown, which represents the predictive performance of the model object of the present invention, and

[0080] Figure 7 A computing device capable of implementing the method object of the present invention is schematically shown. DETAILED DESCRIPTION

[0081] This description is not exhaustive, as every feature of one embodiment may be combined in an advantageous manner with any other feature of any other embodiment.

[0082] Various inventive concepts may be embodied as one or more methods, of which examples have been provided. The actions performed as part of a method may be ordered in any suitable manner. Thus, embodiments may be constructed in which the actions are performed in a different order than shown, which may include performing some actions simultaneously, even though shown as sequential actions in an illustrative embodiment.

[0083] The phrase "and / or" used in the specification and claims should be understood to mean "either or both" of the connected elements, i.e., elements that exist connected in some cases and separated in other cases. Multiple elements listed with "and / or" should be interpreted in the same manner, i.e., "one or more" connected elements. In addition to the elements explicitly identified in the "and / or" clause, other elements may optionally be present, whether or not they are related to the explicitly identified elements. Thus, as a non-limiting example, when used in conjunction with open language such as "including", a reference to "A and / or B" may refer to only A (optionally including elements other than B) in one embodiment; to only B (optionally including elements other than A) in another embodiment; to both A and B (optionally including other elements) in yet another embodiment; and so on.

[0084] As used in this specification and claims, "or" should be construed as inclusive.

[0085] As used herein in the specification and claims, the phrase "at least one" when referring to a list of one or more elements should be understood to refer to at least one element selected from any one or more elements in the list of elements, but does not necessarily include at least one of each element specifically listed in the list of elements, nor does it exclude any combination of elements in the list of elements. This definition also allows that in addition to the elements specifically identified in the list of elements referred to by the phrase "at least one", elements may optionally be present, whether related or unrelated to the specifically identified elements. Thus, as a non-limiting example, "at least one of A and B" (or equivalently, "at least one of A or B", or equivalently, "at least one of A and / or B") may refer to at least one, optionally including more than one A, without B (and optionally including elements other than B) in one embodiment; to at least one, optionally including more than one B, without A (and optionally including elements other than A) in another embodiment; to at least one, optionally including more than one A, and at least one, optionally including more than one B (and optionally including other elements) in yet another embodiment; and so on.

[0086] In the claims and the foregoing specification, all transitional phrases, such as "includes," "comprising," "carrying," "having," "containing," "involving," "holding," "consisting of," etc., shall be construed as open-ended, i.e., including but not limited to. Only the transitional phrases "consisting of" and "consisting essentially of" shall be closed or semi-closed transitional phrases, respectively.

[0087] It should be noted at this time that the drawings are not drawn to scale.

[0088] The term "perfuming ingredient" as used herein refers to a compound used to perfume a preparation or composition so as to impart a hedonic effect, i.e. its main purpose is to impart or modify an odor. In other words, to consider such an ingredient as a perfuming ingredient, the skilled person must realize that such an ingredient is capable of imparting or modifying the odor of a composition in an active or pleasant manner, rather than merely possessing an odor. Perfuming ingredients, in addition to modifying or imparting odor, may also impart other benefits, such as longevity, bloom, deodorization, antibacterial effect, antiviral effect, microbial stability or pest control.

[0089] The nature and types of the perfuming co-ingredients present in the base are not worth describing in more detail here, which description will not be exhaustive in any case, and the skilled person will be able to select them based on his general knowledge and according to the intended use or application and the desired organoleptic effect. In general, these perfuming ingredients belong to various chemical classes, such as alcohols, lactones, aldehydes, ketones, esters, ethers, acetates, nitriles, terpenoids, nitrogen-containing or sulfur-containing heterocyclic compounds and essential oils, and the perfuming ingredients may be natural or synthetic. In any case, perfuming ingredients are listed in reference texts, such as S. Arctander, Perfume and Flavor Chemicals, 1969, Montclair, New Jersey, USA, or its more recent editions, or other works of similar nature, as well as a large number of patent documents in the field of perfuming.

[0090] The term "composition" or formulation refers to a liquid, solid and / or gaseous combination of at least one perfuming ingredient.

[0091] As used herein, "fragrance" refers to the olfactory perception produced by the sum of at least one perfuming ingredient activating, enhancing and inhibiting (when present) odorant receptors. Thus, for the purpose of illustration and not intended to limit the scope of the present disclosure, a "fragrance" is produced by the olfactory perception produced by the sum of a first perfuming ingredient activating odorant receptors associated with a coconut tonality, a second perfuming ingredient activating odorant receptors associated with a celery tonality, and a third perfuming ingredient inhibiting odorant receptors associated with a hay tonality.

[0092] As used herein, the term "input device" is, for example, a keyboard, mouse, and / or touch screen adapted to interact with a computing system to collect user input. In variations, the input device is logical in nature, such as a network port of a computing system configured to receive electronically transmitted input commands. Such an input device may be associated with a GUI (graphical user interface) or an API (application programming interface) displayed to a user. In other variations, the input device may be a sensor configured to measure a specified physical parameter associated with an intended use case.

[0093] As used herein, the term "computing system" or "computer system" refers to any electronic computing device, whether unitary or distributed, capable of receiving numerical input and providing numerical output through any type of interface (digital and / or analog). In general, a computing system refers to a computer executing software that can access data storage or a client-server architecture where data and / or computation is performed on the server side and the client acts as an interface.

[0094] The term "digital identifier" as used herein refers to any computerized representation identifier, such as an identifier used in a computer database to represent a physical object, such as a physical perfuming ingredient. A digital representation identifier may refer to a label representing the name, chemical structure or internal reference of a physical perfuming ingredient. Such a representation is bijective, meaning that one physical perfuming ingredient corresponds to one physical perfuming ingredient digital representation identifier and vice versa.

[0095] In this specification, the term "materialized" or "physical" or "real" means existing outside the digital environment of the present invention. "Materialized" can mean, for example, readily found in nature or synthesized in a laboratory or chemical plant. In any case, the materialized composition presents a tangible reality. The term "to be compounded" or "compounded" refers to the materialization of the composition, whether by extracting and assembling the components or by synthesizing and assembling the components.

[0096] In certain embodiments, the present invention can be viewed as a predictive model that can be used to aid faster screening of fragrance solubility and provide formulation guidance. Such a model is a holistic model that takes into account both the surfactant base and the fragrance. Important formulation variables such as fragrance ingredients and concentrations, surfactant concentrations and surfactant types, and the effects of functional additives such as solvents and solubilizers can be included.

[0097] It is worth noting that in aqueous surfactant systems, surfactant molecules are usually arranged in micelles above the critical micelle concentration. Fragrance ingredients can be dissolved in the hydrophobic interior of micelles, resulting in a clear liquid phase without phase separation. However, the number of compositions that micelles can dissolve is limited and depends on the concentration of micellized surfactant molecules. Therefore, when the amount of fragrance composition added exceeds the solubility capacity, phase separation occurs, resulting in instability and turbidity, which is undesirable for consumer products.

[0098] In this specification, the term "mixture" refers to a combination of at least one fragrance composition, a surfactant and water. Optionally, the mixture can be extended to also refer to additionally including electrolytes, solvents, alcohols, solubilizers and other additives, such as colorants, preservatives, antibacterial agents, sunscreens, emollients, moisturizers, antioxidants, free radical scavengers, POV repair agents, cooling agents, vitamins, insect repellents, styling agents, cosmetic benefit agents, chelating agents, functional polymers and pH adjusters.

[0099] Such an invention is particularly applicable to perfumed consumer products.

[0100] Non-limiting examples of suitable perfumed consumer products include: perfumes, such as fine perfumes, perfume sprays or eau de toilette, cologne or shaving lotion or aftershave; fabric care products, such as liquid or solid detergents (optionally in capsule or tablet form), fabric softeners, liquid or solid fragrance enhancers, dryer sheets, fabric refreshers, ironing water, paper, bleach, carpet cleaners, curtain care products; body care products, such as hair care products (e.g. shampoo, leave-in or rinse-off conditioners, dyeing preparations or hair sprays, color protection products, hair styling products, dental care products), disinfectants, intimate care products; cosmetic preparations (e.g. skin creams or lotions, vanishing creams or deodorants or antiperspirants (e.g. sprays) or skin care products (e.g. soaps, mousses, oils or gels for showers or baths, or hygiene products or foot / hand care products); air care products, such as air fresheners or "ready-to-use" powder air fresheners, which can be used in domestic spaces (rooms, refrigerators, cupboards, shoes or cars) and / or public spaces (hallways, hotels, shopping malls, etc.); or home care products, such as mildew removers, furniture care products, rags, dishwashing detergents or cleaners for hard surfaces (e.g. floors, bathrooms, sanitary or window cleaning); leather care products; car care products, such as polishes, waxes or plastic cleaners.

[0101] According to any embodiment of the invention, the perfumed consumer product of the invention is characterized by a pH of 1 or greater. Specifically, the perfumed consumer product of the invention has a pH of 1 to 12, or 1 to 8. Even more specifically, the perfumed consumer product of the invention has a pH of 1 to 6.

[0102] According to a particular embodiment, the perfumed consumer product of the present invention is a personal care, home care or fabric care consumer product, which comprises ingredients commonly found in personal, home or fabric care consumer products, in particular shower gels, shampoos, soaps, fabric detergents or softeners and all-purpose cleaners. The main functional ingredients of perfumed consumer products are surfactants and / or softener components, which are capable of cleaning and / or softening fabrics and / or textiles of various properties, such as clothing, curtain fabrics, carpets and furniture fabrics, etc., or other household surfaces, skin or hair, and are usually used in large amounts of water or water-based solvents. Therefore, the water content in these formulations is usually 50% to 99% by weight of the perfumed consumer product, except for soaps or solid detergents, in which the water content is at most 20%.

[0103] There is no need to describe such fabric cleaning and / or softening formulations in more detail here, and many descriptions of current liquid formulations can be found in patents and other relevant literature on detergents / fabric softeners, such as the textbook Detergents et Produits de Soins Corporels by Louis Ho TanTai, especially Chapters 1 to 7, Dunod, Paris, 1999, or any other similar and / or updated textbooks, relating to the field of liquid softeners and universal detergent formulations. Patent publication WO2010 / 105873 is also cited as an example, as it describes typical current ingredients (except perfume) for such liquid products, especially on pages 9 to 21. Of course, many other examples of liquid detergent and / or fabric softener formulations can be found in the literature. Any such liquid formulation, i.e., liquid fabric cleaners or conditioners and / or universal cleaners, can be used in the compositions described herein.

[0104] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a liquid fabric softener comprising a fabric softener active base in an amount of 85 to 100% by weight of the total weight of the perfumed consumer product. The main component of the fabric softener active base is water or a water-based solvent. The fabric softener active base may include dialkyl quaternary ammonium salts, dialkyl ester quaternary ammonium salts, hamburger ester quaternary ammonium salts, triethanolamine quaternary ammonium salts, silicones and mixtures thereof. Optionally, the fabric softener active base of the composition may also comprise a viscosity modifier in an amount of 0.05 to 1% of the total weight of the liquid base; preferably selected from the group consisting of calcium chloride.

[0105] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a universal cleaner comprising 85 to 100% by weight of a universal cleaner active base, based on the total weight of the perfumed consumer product. The main component of the universal cleaner active base is water or a water-based solvent. The universal active base may comprise 1 to 2% linear alkylbenzene sulfonate (LAS), 2 to 4% nonionic surfactant and 0.1 to 0.5% acid (e.g. citric acid).

[0106] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a liquid detergent comprising a liquid detergent active base in an amount of 85 to 100% by weight based on the total weight of the perfumed consumer product. The main component of the liquid detergent active base is water or a water-based solvent. The liquid detergent active base may include: anionic surfactants such as alkylbenzene sulfonates (ABS), linear alkylbenzene sulfonates (LAS), secondary alkyl sulfonates (SAS), primary alcohol sulfates (PAS), lauryl ether sulfates (LES), sodium lauryl ether sulfate (SLES), methyl ester sulfonates (MES); nonionic surfactants such as alkylamines, alkanolamides, fatty alcohol poly(ethylene glycol) ethers, fatty alcohol ethoxylates (FAE), ethylene oxide (EO) and propylene oxide (PO) copolymers, amine oxides, alkyl polyglucosides, alkyl polyglucamides; or mixtures thereof.

[0107] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a solid detergent comprising 85 to 100% of a solid detergent active base by weight of the perfumed consumer product. The solid detergent active base may comprise at least one surfactant selected from anionic, nonionic, cationic, zwitterionic surfactants and mixtures thereof. The surfactant in the solid detergent active base is preferably selected from linear olefin benzene sulfonates (LABS), sodium lauryl sulfate sulfate, sodium lauryl ether sulfate (SLES), sodium lauryl sulfate (SLS), alpha-olefin sulfonates (AOS), methyl ester sulfonates (MES), alkyl polyglycosides (APG), primary alcohol ethoxylates and in particular dodecyl alcohol ethoxylates (LAE), primary alcohol sulfonates (PAS), soaps and mixtures thereof. The solid detergent active base may include additional components commonly used in powdered detergent consumer products selected from: bleaching agents, such as TAED (tetraacetylethylenediamine); buffering agents; builders, such as zeolite, sodium carbonate or mixtures thereof; soil removal or soil suspending polymers; granular enzyme particles, such as cellulase, lipase, protease, mannanase, pectinase or mixtures thereof; corrosion inhibitors; defoamers; suds suppressors; dyes; fillers, such as sodium silicate, sodium sulfate or mixtures thereof; hydrogen peroxide sources, such as sodium percarbonate or sodium perborate; and mixtures thereof.

[0108] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a shampoo or shower gel, comprising 85 to 100% of the total weight of the perfumed consumer product in a shampoo or shower gel active base. The main component of the shampoo or shower gel active base is water or a water-based solvent. The shampoo and shower gel active base may include sodium alkyl ether sulfate, ammonium alkyl ether sulfate, alkyl amphoacetate, cocamidopropyl betaine, cocamide MEA, alkyl glucoside and amino acid-based surfactants.

[0109] According to a particular embodiment of the invention, the perfumed consumer product of the invention is a soap bar comprising 85% to 100% of a soap active base by weight of the total perfumed consumer product. The soap bar active base may comprise a weak acid salt, typically a weak acid salt, which may be a fatty acid and a strong base, such as sodium hydroxide.

[0110] Figure 1 The specific sequence of steps of the method 100 object of the present invention is shown. The method 100 for determining the solubility of a composition in an aqueous environment comprises:

[0111] - an input step 105 of inputting on a computer interface at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient,

[0112] - a selection step 110 of selecting at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule,

[0113] - a calculation step 115 of calculating, by the computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture,

[0114] - a calculation step 120 of calculating, by a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the hydrophilicity-lipophilicity difference of said mixture,

[0115] - a determination step 125 of determining, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated hydrophilicity-lipophilicity difference, and

[0116] - providing step 130 of providing at least one determined solubility of the composition on a computer interface.

[0117] The input step 105 is performed, for example, by using any input means associated with the computing system, such as Figure 7 For example, during this input step 105, the user may select at least one physical perfuming ingredient digital identifier from a list of physical perfuming ingredient digital identifiers on the GUI. Such an identifier may be, for example, the name of a perfuming ingredient or a code or reference representing such a perfuming ingredient.

[0118] In a more advanced embodiment, the input step 105 comprises a definition step which defines the operating parameters of the input physical perfuming ingredient digital identifier. Such operating parameters correspond, for example, to the quantity (absolute or relative) of said input perfuming ingredient.

[0119] In a more advanced embodiment, the input step 105 includes an input step of inputting an additional numerical identifier to the composition that represents a physicochemical solvent or solubilizer.

[0120] The input step 105 may be performed in one or more independently executed sub-steps during the execution of the method 100 object of the present invention.

[0121] At the end of this input step 105 , an initial composition is obtained, said composition or recipe representing the real composition or recipe to be achieved.

[0122] The selecting step 110 is performed using any input means associated with the computing system, such as Figure 7 For example, during this selection step 110, the user can select at least one surfactant molecule digital identifier from a list of surfactant molecule digital identifiers on the GUI. Such an identifier can be, for example, the name of the surfactant molecule or a code or reference representing such a surfactant molecule.

[0123] In a more advanced embodiment, the selecting step 110 comprises a defining step, which defines an operating parameter of the input surfactant molecule digital identifier. Such an operating parameter corresponds, for example, to the number (absolute or relative) of said input surfactant molecules.

[0124] The calculation step 115 is performed, for example, by a computer program executed by a computing system, such as Figure 7 There are different applicable formulas and methods to calculate the total solubility of flavoring ingredients represented by numerical identifiers.

[0125] In one such method, the following formula is used:

[0126]

[0127] in:

[0128] - is the solubility of the flavoring ingredient in water. Such a value can be taken from experimental values, predicted using different algorithms (e.g. calculated using EPI Suite software), or estimated based on models using logP, e.g. logS W = -logP O / W +0.8(Encyclopedia of Pharmaceutical Technology,Vol.18,p.161),

[0129] -c S is the concentration of micellar surfactant in the mixture,

[0130] - is the molecular volume of the surfactant molecule,

[0131] - is the n-octanol-water partition coefficient of the perfuming ingredient,

[0132] - AF is the affinity factor of the surfactant molecule which determines the partition coefficient of the perfuming ingredient between micelles and water - examples of values ​​of such a parameter can be obtained, for example, using the method disclosed by Fieber et al. in "Competition between surfactants and apolar fragrances in surfactant micelles." Colloids and Surfaces A 539 (2018), 310-318.

[0133] Once the maximum solubility is calculated, the insoluble portion of the fragrance ingredient can be determined using the following formula:

[0134]

[0135] in:

[0136] - Indicates the concentration of the insoluble part of the fragrance ingredient.

[0137] -c F Indicates the concentration of the flavoring ingredient in the mixture,

[0138] - Indicates the total solubility of the flavoring ingredients in the mixture.

[0139] Such a formula can be used to calculate the total insoluble fraction, for example, as obtained by the following formula:

[0140]

[0141] This insoluble fraction is then indicative of the performance of the composition given the particular surfactant selected. The lower the insoluble fraction, the better the performance of the composition. Preferably, the total solubility of the perfuming ingredient is equal to or greater than the concentration of the perfuming ingredient in the mixture, in which case the total insoluble fraction is zero.

[0142] The step 120 of calculating the hydrophilicity-lipophilicity difference is performed, for example, by a computer program executed by a computing system. There are different applicable formulas and methods to calculate the hydrophilicity-lipophilicity difference of a composition represented by a digital identifier.

[0143] According to one such approach, the following formula may be used:

[0144] HLD=ln(S)-k·EACN-f(A)+Cc-t·(ΔT)

[0145] in:

[0146] -S is the concentration of electrolyte in the mixture,

[0147] -EACN is the equivalent alkane carbon number of the perfuming ingredient,

[0148] -A is the concentration of alcohol in the mixture,

[0149] - ΔT is the temperature difference from the reference temperature of the mixture (usually 25°C),

[0150] -Cc is the characteristic curvature of the surfactant molecule,

[0151] -k, f and t are constants.

[0152] The HLD (Hydrophilicity-Lipophilicity Difference) concept (Salager et al., Partitioning of Ethoxylated Octylphenol Surfactants in Microemulsion-Oil-Water Systems: Influence of Temperature and Relation between Partitioning Coefficient and Physicochemical Formulation. Langmuir 16 (2000), 5534) attempts to capture the equilibrium between the aqueous and oil phases in microemulsions by relating the polarity of the surfactant and the oil. In addition, other formulation parameters such as temperature, salt and solvent are also considered, which makes it more powerful than simple molecular descriptors such as HLB or logP. Such a semi-empirical concept is very useful in the formulation of microemulsions because it takes into account all formulation parameters. When the net surfactant-oil interaction is equal to the net surfactant-water interaction (R=1), a system containing equal amounts of oil and water surfactants is in equilibrium. In such a case, HLD is equal to zero. This is defined as the optimal formulation.

[0153] EACN (equivalent alkane carbon number) indicates the polarity of an organic compound and its compatibility with a surfactant, respectively. EACN can be determined experimentally. The use of EACN as a classification tool and methods for determining EACN have been previously published (Tchakalova and Fieber "Classification of fragrances and fragrance mixtures based on interfacial solubilization." J. Surfact. Deterg 15 (2012), 167-177).

[0154] Determination of Equivalent Alkyl Carbon Number (EACN) of Fragrance Ingredients in Model Systems:

[0155] Different fragrance compositions were added to the model microemulsion system shown in Table 1, in which nonionic pentaethylene glycol monodecyl ether (C10E5) was used as a surfactant. The phase transition temperatures of the system from Winsor I to Winsor III and from Winsor III to Winsor II were determined by gradually heating the microemulsion in a water bath. Linear calibration curves were established between EACN and PIT (phase transition temperature) using alkanes with different alkane carbon numbers (octane, decane, dodecane, tetradecane and hexadecane), which were the average values ​​of the transitions from Winsor I to Winsor III and from Winsor III to Winsor II, respectively. EACN was then calculated from the measured PIT of the system containing the different fragrance compositions based on the previously established linear relationship. mix The EACN of the neat fragrance composition was calculated based on the molar ratio of the tested PRMs in the oil phase using the following formula:

[0156] EACN mix =EACN×n+EACN ref ×n ref

[0157] Among them, n and n ref are the mole fractions of the tested fragrance component and the reference component (isopropyl myristate) in the oil phase, respectively.

[0158] Table 1. Composition of EACN measurements

[0159] Model system Concentration (weight %) C10E5 10 water 45 Isopropyl myristate 42 Fragrance composition 3

[0160] The characteristic curvature describes the polarity of the surfactant and its ability to form a microemulsion and can be determined experimentally. This value can be input as part of the method 100 object of the present invention.

[0161] Measurement of characteristic curvature Cc:

[0162] The characteristic curvature of a surfactant molecule or a mixture of surfactant molecules is determined by performing a salt formulation scan on a reference oil, hexadecane and the reference surfactant Tergitol 15-S-5. The test surfactant is mixed with Tergitol 15-S-5 in a ratio of 10:90. To 0.1 g of this mixture are added 1 mL of hexadecane and 1 mL of aqueous NaCl solution. A series of samples with increasing NaCl concentrations are prepared and placed in transparent vials. The mixture is shaken vigorously and left at 25°C for 24 hours. The range of NaCl concentrations is chosen so that the transitions from 2 phases to 3 phases and from 3 phases to 2 phases, respectively, are visible with increasing concentration. All samples are then shaken simultaneously. The sample with the fastest separation of the three phases is considered to be the composition representing the optimum salinity, S* mix(Zarate-Munoz et al., J. Surf. Deterg. 19 (2016), 249-263).

[0163] The same procedure was performed for pure Tergitol 15-S-5, which was used as the reference surfactant. The Cc of the test surfactant was then determined according to the following formula:

[0164]

[0165] where S* is the optimal salinity determined for the reference surfactant and the mixture, respectively, and f test is the mole fraction of the test surfactant in the mixture, and b is set to 0.13.

[0166] The key point of this method is that the effect of solubilizers can be taken into account. Solubilizers are usually polar surfactants with known Cc. In this method 100, the Cc of the mixture and the surfactant base can be calculated, which will shift the HLD to a higher or lower value. Such a Cc can be calculated using the following formula:

[0167] Cc total =f solubilizer ·Cc solubilizer +f base surfactant ·Cc base surfactant

[0168] in:

[0169] -f solubiLizer represents the molar fraction of the added solubilizer,

[0170] -f base surfactant It represents the mole fraction of surfactant molecules in the base material.

[0171] Such values ​​are calculated based on the ratio of the number of moles of solubilizer added to the total number of moles of surfactant and solubilizer.

[0172] The above parameters may be retrieved from at least one database which will:

[0173] - a physical perfuming ingredient digital identifier is associated with at least one physical perfuming ingredient parameter value and

[0174] - A physical surfactant molecule digital identifier is associated with at least one physical surfactant molecule parameter value.

[0175] In a particular embodiment, the method 200 object of the present invention includes a construction step 206, which constructs at least one database, the database having:

[0176] - a physical perfuming ingredient digital identifier is associated with at least one physical perfuming ingredient parameter value and

[0177] - a physical surfactant molecule digital identifier is associated with at least one physical surfactant molecule parameter value,

[0178] Therein, at least one of the physical perfuming ingredient parameter values ​​and at least one of the physical surfactant molecule parameter values ​​are used in the operation step 115 and / or the calculation step 120 .

[0179] Such a construction step 206 may be performed by measuring a parameter value of at least one physical perfuming ingredient parameter value and storing the measured value in a database in association with the physical perfuming ingredient digital identifier.

[0180] Such a constructing step 206 may be performed by measuring a parameter value of at least one physical surfactant molecule parameter value and storing the measured value in a database in association with the physical surfactant molecule digital identifier.

[0181] Determining step 125 is performed, for example, by computer software executed by a computing system, such as Figure 7 During this determination step 125, a value representing the solubility of the composition in an aqueous environment containing surfactant molecules is determined based on the calculated total solubility and the calculated difference in hydrophilicity and lipophilicity.

[0182] This value can be a single value, obtained by the mathematical combination of two values, or a coordinate in a system where one axis represents the calculated total solubility (or the subsequently determined insoluble fraction) and one axis represents the difference in hydrophilicity / lipophilicity.

[0183] The providing step 130 is performed, for example, by any computer interface suitable for a particular use case. Thus, the computer interface may be a GUI or an API.

[0184] Figure 2 Additional embodiments and variations of the method 200 object of the present invention are shown.

[0185] In certain embodiments, the method 200 of the present invention includes a calculation step 205 of calculating, by a computing system, a value representing a maximum stable temperature for the composition, the temperature used during the determination step 125 .

[0186] The operation step 205 is performed, for example, by computer software executed by a computing system, such as Figure 7 As shown. During this operation step 205, any known formula can be used. For example, the maximum stable temperature can be calculated using the following formula:

[0187]

[0188] in:

[0189] -HLD is the hydrophilicity-lipophilicity difference of the mixture,

[0190] -Cc is the characteristic curvature of the surfactant molecule,

[0191] -EACN is the equivalent alkane carbon number of the fragrance component,

[0192] -S is the concentration of the electrolyte in the mixture,

[0193] -A is the concentration of alcohol in the mixture,

[0194] -k, f and t are constants.

[0195] Such a value may be required because certain perfuming ingredients in the composition may lower the cloud point of the surfactant base and become insoluble. This additional parameter may be added to take into account the temperature phase boundary of the microemulsion. The calculated value may be combined with the calculated total solubility and the calculated hydrophilicity-lipophilicity difference to form a set of coordinates in three-dimensional space, or mathematically combined to produce a single value.

[0196] In a particular embodiment, the method 200 object of the present invention comprises a determining step 210 of determining, by a computing system, an adjusted amount of at least one input physical perfuming ingredient represented by at least one input physical perfuming ingredient digital identifier as a function of the determined solubility of the composition in an aqueous environment, so as to reach a target hydrophilicity-lipophilicity difference, the providing step 130 being configured to provide the determined adjusted concentration.

[0197] The step 210 of determining the adjustment amount is performed, for example, by computer software executed by a computing system, such as Figure 7 During the determination step 210, the formula used in the operation step 115 and / or the formula used in the calculation step 120 is used so that the total solubility and / or the difference in hydrophilicity and lipophilicity reaches a determined value representing the applicable domain. This can be achieved by adjusting the total fragrance oil concentration or a single fragrance ingredient.

[0198] The value representing the applicable domain is predetermined or defined by the user during a definition step (not shown) of defining the applicable domain on a computer interface prior to the determining step 210 .

[0199] The domain of applicability depends on the content of surfactant, electrolyte and solvent and is therefore specific for each application base. This domain can be plotted using a series of test fragrance mixtures with various EACN values. The maximum solubility concentration is experimentally estimated and plotted as a function of the mixture HLD. Alternatively, the solubility concentration is calculated according to the above formula.

[0200] The maximum solubility concentration can be determined experimentally, for example, by adding an excess of the perfuming ingredient to the aqueous phase containing the surfactant micelles, followed by stirring for 24 hours in a temperature-controlled environment. After separating the excess fragrance oil and the aqueous phase, the amount of dissolved perfuming ingredient in the aqueous phase can be determined analytically (for example by GC / MS, GC / FID or UV / Vis spectroscopy).

[0201] Alternatively, prepare a series of samples of the aqueous phase containing the surfactant micelles and add increasing amounts of the perfuming ingredient to each sample. After 24 hours of stirring in a temperature-controlled environment and further incubation for several hours to days, assess the samples visually and determine the turbidity using a nephelometer. The highest concentration of the perfuming ingredient that produces a clear, transparent sample without phase separation represents the solubility limit of the perfuming ingredient.

[0202] The term "transparent" means that in the absence of colorants or fluorescent agents, the transmittance of the aqueous phase under visible light (500-800 nm) at a path length of 1 cm is 100% (with deionized water as a reference).

[0203] In a particular embodiment, the method 200 object of the present invention includes a determining step 215, which determines at least one additional physical solubilizer digital identifier by a computing system, wherein the at least one additional physical solubilizer digital identifier represents a physical solubilizer that is input into the composition as a function of the determined solubility of the composition in an aqueous environment to achieve a target hydrophilicity-lipophilicity difference, and a providing step 130 is configured to provide the determined additional solubilizer digital identifier.

[0204] The step of determining 215 of determining at least one additional solubilizing agent digital identifier to be input is performed, for example, by computer software executed by a computing system, such as Figure 7 During this determining 215 step, a formula relating the hydrophilicity-lipophilicity difference to the characteristic curvature (such as the formula disclosed above) is used to determine a target characteristic curvature that is a function of the target hydrophilicity-lipophilicity difference corresponding to the determined or set applicable domain.

[0205] The value representing the applicable domain is predetermined or defined by the user during a definition step (not shown) of defining the applicable domain on a computer interface before the determining step 215 .

[0206] Then, a target characteristic curvature can be obtained from the current characteristic curvature by adding a solubilizing agent to the composition to be materialized, each solubilizing agent being associated with a characteristic curvature. A solubilizing agent digital identifier is selected based on the characteristic curvature associated with the solubilizing agent and the amount of the solubilizing agent to be added to the composition to achieve a target hydrophilicity-lipophilicity difference.

[0207] In a variation, the determining step 215 is configured to provide an adjusted amount of solubilizer to be added to the composition.

[0208] In a particular embodiment, the method 200 object of the present invention includes step 216, which determines at least one additional physical solvent digital identifier by a computing system, wherein the at least one additional physical solvent digital identifier represents a physical solvent that is input into the composition as a function of the determined solubility of the composition in an aqueous environment to achieve a target hydrophilicity-lipophilicity difference, and step 130 is configured to provide the determined additional solvent digital identifier.

[0209] The step of determining 216 of determining at least one additional solvent digital identifier to be input is performed, for example, by computer software executed by a computing system, such as Figure 7 During this determination step 216, a formula relating the hydrophilicity-lipophilicity difference to the characteristic curvature (such as the formula disclosed above) is used to determine a target characteristic curvature that is a function of the target hydrophilicity-lipophilicity difference corresponding to the determined or set applicable domain.

[0210] The value representing the applicable domain is predetermined or defined by the user during a step (not shown) of defining the applicable domain on a computer interface prior to the determining step 216 .

[0211] Then, a target characteristic curvature can be obtained from the current characteristic curvature by adding a solubilizing agent to the composition to be materialized, each solvent being associated with a characteristic curvature. A solvent digital identifier is selected based on the characteristic curvature associated with the solvent and the amount of the solvent to be added to the composition to achieve a target hydrophilicity-lipophilicity difference.

[0212] In a variation, the determining step 216 is configured to provide an adjusted amount of solvent to be added to the composition.

[0213] In a particular embodiment, the method 200 object of the present invention comprises a step 220 of determining, by a computing system, at least one physical perfuming ingredient digital identifier to be removed according to the determined solubility of the composition in the aqueous environment, the providing step 130 being configured to provide the determined corresponding physical perfuming ingredient digital identifier.

[0214] The step 220 of determining the digital identifier of at least one physical perfuming ingredient to be removed is performed, for example, by computer software executed by a computing system, such as Figure 7 The function of the determination step 220 is similar to the determination step 210 of determining the adjustment amount, wherein the amount is reduced to zero.

[0215] In a specific embodiment, the method 200 object of the present invention includes:

[0216] - a comparison step 225 of comparing, by a computing system, the determined solubility of the composition in the aqueous environment with at least one threshold value, and

[0217] - a determination step 230 of determining, by the computing system, at least one physical cause digital identifier of the result of the comparison step,

[0218] The providing step 130 is configured to provide a numerical identifier for each of said physical reasons.

[0219] The comparison step 225 is performed, for example, by computer software executed by a computing system. During this comparison step 225, the aggregated value or coordinate value of the solubility in the aqueous environment is compared with at least one threshold value representing the applicable domain. Based on the result of the comparison step 225, the physical cause can be determined.

[0220] The term “physical cause” refers to the reason why a physical composition fails to meet the applicable domain criteria set for its intended use case.

[0221] For example, possible causes include:

[0222] - The dosage of fragrance ingredients is too high,

[0223] - the dosage of a certain fragrance ingredient is too high,

[0224] - the fragrance ingredients used are too non-polar or too polar, and / or

[0225] - The surfactant is too nonpolar or too polar.

[0226] Each reason may be represented in the database by a unique numeric identifier.

[0227] The determining step 230 is performed, for example, by computer software executed by a computing system.During the determining step 230, the result of the comparing step 225 is compared, for example, with specific difference thresholds, each threshold representing a specific physical cause.

[0228] During the providing step 130 , at least one determined physical cause may be displayed.

[0229] In a particular embodiment, the method 200 object of the invention comprises an assembling step 235 of assembling the perfuming ingredient composition represented by each input physical perfuming ingredient digital identifier.

[0230] The assembly step 235 may assemble the composition by any means known in the field of perfumery. Such an assembly step 235 may involve, for example, a manufacturing facility. During this assembly step 235, each input perfuming ingredient and each solubilizing agent is assembled, thus reflecting the amount of each of said perfuming ingredients and solubilizing agents obtained using the method 100 or 200 object of the present invention.

[0231] Figure 3 A specific embodiment of the method 300 object of the present invention is schematically shown. The system 300 for determining the solubility of a composition in an aqueous environment containing surfactant molecules comprises:

[0232] - input means 310 for inputting, on the computer interface 305, at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient,

[0233] - a selection means 315 for selecting at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule,

[0234] - calculation means 330 for calculating, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture,

[0235] - calculation means 335 for calculating, by means of a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the hydrophilicity-lipophilicity difference of said mixture,

[0236] - determination means 340 for determining, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated hydrophilicity-lipophilicity difference, and

[0237] - providing means 325 for providing at least one determined solubility of the composition on a computer interface.

[0238] against Figure 1 and Figure 2 The disclosed methods 100 and 200 of the present invention describe examples of apparatus used.

[0239] For example, input device 310 may correspond to a computer program running on computing system 320 or to a controller associated with keyboard 305 and / or a mouse and / or a touch screen.

[0240] The selection device 315 may be similar to the input device 310 .

[0241] The operation means 330 , the calculation means 335 , and the determination means 340 may correspond to dedicated or integrated instructions executed in the form of computer software running on the computing system 320 .

[0242] The providing means 325 may correspond to a computer program running on the computing system 320 in association with the computer screen 325 or to a controller of the computer screen 325 .

[0243] Figure 4 A two-dimensional graph 400 representing the solubility of a composition in an aqueous environment is shown, wherein the y-axis represents the maximum solubility of the composition and the x-axis represents the difference in hydrophilicity and lipophilicity of the composition.

[0244] In this diagram, four different domains are identified:

[0245] - a first zone 405 corresponds to unworkable compositions due to the surfactant being too polar or the oil being too non-polar,

[0246] - a second zone 410 corresponds to unviable compositions due to too high a concentration dose of the composition or of the single components,

[0247] - a third region 415 corresponds to compositions that are not viable because the surfactant is too nonpolar or the oil is too polar, and

[0248] - The fourth region 420 corresponds to feasible compositions.

[0249] The maximum solubility limit and hydrophilicity-lipophilicity difference of the composition are calculated and located on the two-dimensional graph 405. If the composition is located in any of the first, second or third zones 410, 415 or 420, the composition is insoluble, while the fourth zone 420 indicates that the composition is soluble. The extent of the fourth zone 420 depends on the surfactant concentration (vertical) and the surfactant type and composition of the mixture (horizontal), respectively. Depending on the location of the fragrance within the first, second or third zone 410, 415 or 420, the root cause can be determined: the dosage is too high, or the fragrance-surfactant polarity mismatch.

[0250] Subsequently, formulation guidelines can be developed to increase the solubility of the composition. Adding solvents and solubilizers to the fragrance can shift its location and direct it to the fourth region 420, making the composition more soluble.

[0251] Figure 5 A two-dimensional graph 505 is shown representing the maximum stable temperature of the composition. The temperature limits and matching factors of the composition are calculated and positioned on the two-dimensional graph 505. If the composition is in the first region 505, it is insoluble, while in the second region 510, it is soluble. Generally, by adding too much amphiphilic composition, it may become insoluble by shifting the phase transition (cloud point) to a lower / ambient temperature region. By adding a solubilizing agent, the cloud point can be increased, thereby making the composition soluble at a given temperature.

[0252] Figure 6 The calculated insoluble fraction values ​​600 for three different fragrance compositions (A, B, and C) in a surfactant base (y-axis) at a given dose are shown. At lower doses, the insoluble fraction is zero (open symbols). At higher doses, the insoluble fraction is greater than zero and increases with the amount of fragrance composition added to the surfactant base (shown by the relative size of the solid symbols). The three fragrance compositions are represented by their calculated HLD values ​​in the mixture. The solid lines represent the solubility limit as a function of the HLD of the mixture, where the area below the line represents the area 420 corresponding to feasible compositions.

[0253] Figure 7 A block diagram is shown, illustrating an example computer system 700 in which embodiments of the present invention may be implemented. In this document, such a computer system 700 is also referred to as a computing system or computing device. Figure 7 In the example of FIG. 7 , a computer system 705 and instructions for implementing the disclosed techniques in hardware, software, or a combination of hardware and software are represented in a schematic manner, such as by boxes and circles, with the same level of detail that is typically used by ordinary technicians in the field to which the present disclosure belongs to communicate computer architecture and computer system implementation.

[0254] The computer system 705 includes an input / output (IO) subsystem 720, which may include a bus and / or other communication mechanism for transferring information and / or instructions between components of the computer system 705 via electronic signal paths. The I / O subsystem 720 may include an I / O controller, a memory controller, and at least one I / O port. The electronic signal paths are schematically represented in the figure, for example, by lines, unidirectional arrows, or bidirectional arrows.

[0255] At least one hardware processor 710 is coupled to the I / O subsystem 720 for processing information and instructions. The hardware processor 710 may include, for example, a general purpose microprocessor or microcontroller and / or a dedicated microprocessor, such as an embedded system or a graphics processing unit (GPU) or a digital signal processor or an ARM processor. The processor 710 may include an integrated arithmetic logic unit (ALU) or may be coupled to a separate ALU.

[0256] The computer system 705 includes one or more memory units 725, such as a main memory, which is coupled to the I / O subsystem 720 for electronically digitally storing data and instructions to be executed by the processor 710. The memory 725 may include volatile memory, such as various forms of random access memory (RAM) or other dynamic storage devices. The memory 725 may also be used to store temporary variables or other intermediate information during the execution of instructions executed by the processor 710. When these instructions are stored in a non-temporary computer-readable storage medium accessible to the processor 710, they can turn the computer system 705 into a special-purpose machine that is customized to perform the operations specified in the instructions.

[0257] Computer system 705 also includes non-volatile memory, such as read-only memory (ROM) 730 or other static storage devices coupled to I / O subsystem 720, for storing information and instructions for processor 710. ROM 730 may include various forms of programmable ROM (PROM), such as erasable PROM (EPROM) or electrically erasable PROM (EEPROM). The units of persistent memory 715 may include various forms of non-volatile RAM (NVRAM), such as FLASH memory, solid-state memory, magnetic disks or optical disks, such as CD-ROM or DVD-ROM, and may be coupled to I / O subsystem 720 to store information and instructions. Memory 715 is an example of a non-transitory computer-readable medium that may be used to store instructions and data that, when executed by processor 710, result in execution of a computer-implemented method to perform the techniques herein.

[0258] The instructions in the memory 725, ROM 730 or storage 715 may include one or more groups of instructions organized as modules, methods, objects, functions, routines or calls. These instructions may be organized as one or more computer programs, operating system services or applications including mobile applications. These instructions may include operating systems and / or system software; one or more libraries for supporting multimedia, programming or other functions; data protocol instructions or stacks for implementing TCP / IP, HTTP or other communication protocols; file format processing instructions for parsing or presenting files encoded using HTML, XML, JPEG, MPEG or PNG; user interface instructions for presenting or interpreting commands for graphical user interfaces (GUIs), command line interfaces or text user interfaces; application software, such as office suites, Internet access applications, design and manufacturing applications, graphics applications, audio applications, software engineering applications, educational applications, games or various applications. These instructions may implement a Web server, a Web application server or a Web client. The instructions may be organized into a presentation layer, an application layer and a data storage layer, such as a relational database system, object storage, a graph database, a flat file system or other data storage using structured query language (SQL) or non-SQL.

[0259] The computer system 705 can be coupled to at least one output device 735 via the I / O subsystem 720. In one embodiment, the output device 735 is a digital computer display. Examples of displays that can be used in various embodiments include a touch screen display or a light emitting diode (LED) display or a liquid crystal display (LCD) or an electronic paper display. The computer system 705 may include other types of output devices 735 as an alternative or supplement to the display device. Examples of other output devices 735 include a printer, a ticket printer, a plotter, a projector, a sound card or video card, a speaker, a buzzer or piezoelectric device or other sound device, a lamp or LED or LCD indicator, a tactile device, an actuator or a servo.

[0260] At least one input device 740 is coupled to I / O subsystem 720 for communicating signals, data, command selections, or gestures to processor 710. Examples of input device 740 include touch screens, microphones, still and video digital cameras, alphanumeric and other keys, keypads, keyboards, graphics tablets, image scanners, joysticks, clocks, switches, buttons, dials, and sliders.

[0261] Another input device is a control device 745, which can perform cursor control or other automatic control functions, such as navigating in a graphical interface on a display screen, as an alternative or supplement to the input function. The control device 745 can be a touch pad, a mouse, a trackball, or a cursor direction key, which is used to convey direction information and command selections to the processor 710 and control the movement of the cursor on the display 735. The input device can have at least two degrees of freedom on two axes, a first axis (e.g., x) and a second axis (e.g., y), allowing the device to specify a position in a plane. Another input device is a wired, wireless, or optical control device, such as a joystick, a stick, a console, a steering wheel, a pedal, a gearshift mechanism, or other types of control devices. The input device 740 can include a combination of multiple different input devices, such as a camera and a depth sensor.

[0262] In another embodiment, the computer system 705 may include an Internet of Things (IoT) device in which one or more of the output device 735, the input device 740, and the control device 745 are omitted. Alternatively, in such an embodiment, the input device 740 may include one or more cameras, motion detectors, thermometers, microphones, earthquake detectors, other sensors or detectors, measurement devices, or encoders, and the output device 735 may include a dedicated display (e.g., a single-line LED or LCD display), one or more indicators, display panels, meters, valves, solenoids, actuators, or servos.

[0263] The computer system 705 may implement the techniques described herein using custom hardwired logic, at least one ASIC or FPGA, firmware, and / or program instructions or logic that, when loaded and used or executed in conjunction with a computer system, cause or program the computer system to operate as a special purpose machine. According to one embodiment, the techniques herein are performed by the computer system 705 in response to the processor 710 executing at least one sequence of at least one instruction contained in the main memory 725. Such instructions may be read into the main memory 725 from another storage medium (e.g., the memory 715). Executing the sequence of instructions contained in the main memory 725 causes the processor 710 to perform the processing steps described herein. In alternative embodiments, hardwired circuitry may be used in place of or in conjunction with software instructions.

[0264] The term "storage medium" as used herein refers to any non-temporary medium that stores data and / or instructions that cause a machine to operate in a particular manner. Such storage media may include non-volatile media and / or volatile media. Non-volatile media include, for example, optical or magnetic disks, such as memory 715. Volatile media include dynamic memory, such as memory 725. Common forms of storage media include, for example, hard disks, solid-state drives, flash drives, magnetic data storage media, any optical or physical data storage media, memory chips, etc.

[0265] Storage media are distinct from transmission media, but may be used in conjunction with transmission media. Transmission media participate in the transmission of information between storage media. For example, transmission media include coaxial cables, copper wires, and optical fibers, including the wires that make up the I / O subsystem 720 bus. Transmission media may also take the form of sound or light waves, such as those generated during radio wave and infrared data communications.

[0266] Various forms of media may be used to transmit at least one sequence of at least one instruction to the processor 710 for execution. For example, the instructions may initially be transmitted to a disk or solid-state drive of a remote computer. The remote computer may load the instructions into its dynamic memory and send the instructions over a communication link (e.g., an optical fiber or coaxial cable or a telephone line) using a modem. A modem or router local to the computer system 705 may receive the data on the communication link and convert the data into a format that the computer system 705 can read. For example, a receiver (e.g., a radio frequency antenna or an infrared detector) may receive the data carried in a wireless or optical signal, and appropriate circuitry may provide the data to the I / O subsystem 720, such as placing the data on a bus. The I / O subsystem 720 transmits the data to the memory 725, from which the processor 710 retrieves and executes the instructions. The instructions received by the memory 725 may optionally be stored on the memory 715 before or after execution by the processor 710.

[0267] The computer system 705 also includes a communication interface 760 coupled to the bus 720. The communication interface 760 provides a two-way data communication coupled to a network link 765, which is directly or indirectly connected to at least one communication network, such as a network 770 or a public or private cloud on the Internet. For example, the communication interface 760 can be an Ethernet network interface, an integrated services digital network (ISDN) card, a cable modem, a satellite modem, or a modem, thereby providing a data communication connection with a corresponding type of communication line, such as an Ethernet cable or any type of metal cable or fiber optic line or telephone line. The network 770 broadly represents a local area network (LAN), a wide area network (WAN), a campus network, the Internet, or any combination thereof. The communication interface 760 can include a LAN card, thereby providing a data communication connection with a compatible LAN, or a wired cellular radiotelephone interface, thereby sending or receiving cellular data according to a cellular radiotelephone wireless network standard, or a wired satellite wireless interface, thereby sending or receiving digital data according to a satellite wireless network standard. In any such implementation, the communication interface 760 sends and receives electrical, electromagnetic, or optical signals through signal paths that carry digital data streams representing various information.

[0268] Network link 765 typically provides electrical, electromagnetic or optical data communication to other data devices directly or through at least one network using, for example, satellite, cellular, Wi-Fi or Bluetooth technology. For example, network link 765 can provide a connection to host 750 through network 770.

[0269] In addition, network link 765 can provide connection through network 770, or provide connection to other computing devices through interconnection network equipment and / or computers operated by Internet Service Provider (ISP) 775. ISP 775 provides data communication services through a global packet data communication network represented as Internet 780. Server computer 755 can be coupled to Internet 780. Server 755 broadly represents any computer, data center, virtual machine or virtual computing instance with or without a virtual machine hypervisor, or a computer executing a containerized program system (such as DOCKER or Kubernetes). Server 755 can represent an electronic digital service implemented using multiple computers or instances, and is accessed and used by transmitting Web service requests, uniform resource locator (URL) strings with parameters in HTTP payloads, API calls, application service calls, or other service calls. Computer system 705 and server 755 can form elements of a distributed computing system, which includes other computers, processing clusters, server farms, or other computer organizations that collaborate to perform tasks or execute applications or services. Server 755 may include one or more groups of instructions organized as modules, methods, objects, functions, routines, or calls. These instructions may be organized as one or more computer programs, operating system services, or applications including mobile applications. These instructions may include operating systems and / or system software; one or more libraries to support multimedia, programming, or other functions; data protocol instructions or stacks to implement TCP / IP, HTTP, or other communication protocols; file format processing instructions to parse or render files encoded using HTML, XML, JPEG, MPEG, or PNG; user interface instructions to render or interpret commands for a graphical user interface (GUI), command line interface, or text user interface; application software, such as an office suite, an Internet access application, a design and manufacturing application, a graphics application, an audio application, a software engineering application, an educational application, a game, or a miscellaneous application. Server 755 may include a web application server that hosts a presentation layer, an application layer, and a data storage layer, such as a relational database system using structured query language (SQL) or non-SQL, an object store, a graph database, a flat file system, or other data storage.

[0270] Computer system 705 may send messages and receive data and instructions, including program code, through the network, network link 765, and communication interface 760. In the Internet example, server 755 may transmit the requested code for an application program through Internet 780, ISP 775, local network 770, and communication interface 760. The received code may be executed by processor 710 as it is received, and / or stored in memory 715 or other non-volatile storage for later execution.

[0271] The execution of the instructions described in this section may implement a process in the form of an instance of an executing computer program, which consists of program code and its current activity. Depending on the operating system (OS), a process may consist of multiple threads of execution that execute instructions concurrently. In such a case, a computer program is a passive collection of instructions, and a process may be the actual execution of these instructions. Multiple processes may be associated with the same program; for example, opening multiple instances of the same program generally means that multiple processes are being executed. Multitasking may be implemented to allow multiple processes to share the processor 710. Although each processor 710 or core of a processor executes a single task at a time, the computer system 705 may be programmed to implement multitasking, thereby allowing each processor to switch between executing tasks without having to wait for each task to complete. In an embodiment, switching may be performed when a task performs an input / output operation, when a task indicates that it can be switched, or when a hardware interrupt occurs. Time sharing may be implemented to provide the appearance of executing multiple processes concurrently at the same time by quickly performing context switching, thereby allowing for fast response to interactive user applications. In one embodiment, for security and reliability, the operating system may prevent direct communication between independent processes, thereby providing a strictly mediated and controlled inter-process communication function.

Claims

1. A method (100, 200) for determining the solubility of a composition in an aqueous environment containing surfactant molecules, characterized in that It includes: - an input step (105) of inputting on a computer interface at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient, - a selection step (110) of selecting at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule, - a calculation step (115) of calculating, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture, - a calculation step (120) of calculating, by a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the difference in hydrophilicity and lipophilicity of the mixture, - a determination step (125) of determining, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated hydrophilicity-lipophilicity difference, and - providing a step (130) of providing at least one determined solubility of the composition on a computer interface.

2. The method (200) according to claim 1 further comprises a calculation step (205), in which a value representing the maximum stable temperature is calculated by a computing system for the mixture, and the value is used in the determination step (125) of determining a value representing the solubility of the composition in an aqueous environment including micelles of at least one selected surfactant molecule.

3. The method (200) according to claim 2, wherein: Use the following formula to calculate the maximum stable temperature: in: -HLD is the hydrophilicity-lipophilicity difference of the mixture, -Cc is the characteristic curvature of the surfactant molecule, -EACN is the equivalent alkane carbon number of the perfuming ingredient, -S is the concentration of the electrolyte in the mixture, -A is the concentration of alcohol in the mixture, -k, f and t are constants.

4. The method (200) according to any one of claims 1 to 3, wherein: Use the following formula to calculate the total solubility of the flavoring ingredient: in: - is the solubility of the fragrance component in water, -c S is the concentration of micellar surfactant in the mixture, - is the molecular volume of the surfactant molecule, - is the n-octanol-water partition coefficient of the perfuming ingredient, -AF is the affinity factor for surfactant molecules.

5. The method (200) according to any one of claims 1 to 4, wherein: The hydrophilicity-lipophilicity difference of the perfuming ingredients was calculated using the following formula: HLD=ln(S)-k·EACN-f(A)+Cc-t·(ΔT) in: -S is the concentration of the electrolyte in the mixture, -EACN is the equivalent alkane carbon number of the perfuming ingredient, -A is the concentration of alcohol in the mixture, -ΔT is the temperature difference between the mixture and the reference temperature, -Cc is the characteristic curvature of the surfactant molecule, -k, f and t are constants.

6. The method (200) according to any one of claims 1 to 5, comprising a determining step (210) of determining, by means of a computing system, an adjusted amount of at least one input physical perfuming ingredient represented by at least one input physical perfuming ingredient digital identifier as a function of the determined solubility of the composition in an aqueous environment, so as to achieve a target hydrophilicity-lipophilicity difference, the providing step (130) being configured to provide the determined adjusted concentration.

7. The method (200) according to any one of claims 1 to 6, comprising a determining step (215), which determines by a computing system at least one additional physical solubilizer digital identifier, wherein the physical solubilizer digital identifier represents a physical solubilizer to be input into the composition as a function of the determined solubility of the composition in an aqueous environment to achieve a target hydrophilicity-lipophilicity difference, and the providing step (130) is configured to provide the determined additional solubilizer digital identifier.

8. The method (200) according to any one of claims 1 to 7, comprising a determining step (216), which determines by a computing system at least one additional physical solvent digital identifier, which represents a physical solvent to be input into the composition as a function of the determined solubility of the composition in an aqueous environment, thereby achieving a target hydrophilicity-lipophilicity difference, and the providing step (130) is configured to provide the determined additional solvent digital identifier.

9. The method (200) according to any one of claims 1 to 8, comprising a determination step (220) of determining, by means of a computing system, at least one physical perfuming ingredient digital identifier to be removed as a function of the determined solubility of the composition in an aqueous environment, so as to achieve a target hydrophilicity-lipophilicity difference, the providing step (130) being configured to provide the determined corresponding physical perfuming ingredient digital identifier.

10. The method (200) according to any one of claims 1 to 9, comprising: - a comparison step (225) of comparing, by a computing system, the determined solubility of the composition in an aqueous environment with at least one threshold value, and - a determination step (230) of determining, by a computing system, at least one physical cause digital identifier of the result of the comparison step, The providing step (130) is configured to provide a numerical identifier for each of said physical reasons.

11. The method (200) according to any one of claims 1 to 10, comprising an assembling step (235) of assembling the composition.

12. The method (200) according to any one of claims 1 to 11, comprising a step (206) of constructing at least one database, said database comprising: - a physical fragrance ingredient digital identifier associated with at least one physical fragrance ingredient parameter value, and - a physical surfactant molecule digital identifier is associated with at least one physical surfactant molecule parameter value, in, At least one of said physical perfuming ingredient parameter values ​​and at least one of said physical surfactant molecule parameter values ​​are used in said operating step (115) and / or in said calculating step (120).

13. A system for determining the solubility of a composition in an aqueous environment containing surfactant molecules, comprising: - input means (310) for inputting on a computer interface at least one physical perfuming ingredient digital identifier, said physical perfuming ingredient digital identifier representing a physical perfuming ingredient, the resulting input representing the composition of the represented physical perfuming ingredient, - a selection device (315) for selecting at least one physical surfactant molecule digital identifier on a computer interface, said surfactant molecule digital identifier representing a physical surfactant molecule, - calculation means (330) for calculating, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the total solubility of the corresponding physical perfuming ingredient in an aqueous environment, said aqueous environment comprising micelles of at least one physical surfactant molecule, said at least one physical surfactant molecule corresponding to at least one selected physical surfactant molecule digital identifier, wherein the aqueous environment, at least one said selected physical surfactant, and the composition define a mixture, - calculation means (335) which calculate, by means of a calculation system, for at least one input physical perfuming ingredient digital identifier in the composition and for at least one selected physical surfactant molecule digital identifier in the mixture, a value representative of the difference in hydrophilicity and lipophilicity of the mixture, - determination means (340) which determine, by means of a computing system, for at least one input physical perfuming ingredient digital identifier, a value representative of the solubility of the composition in an aqueous environment, this value being a function of the calculated total solubility and the calculated difference in hydrophilicity and lipophilicity, and - providing means (325) for providing at least one determined solubility of the composition on a computer interface.

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