Methods for building a database of chemical compounds, predicting compositions and assembling compositions, and resulting fragrances with moisturizing properties

Abstract

A computer-implemented method (600) for providing predictive real-time skin hydration performance metrics for a composition includes at least the steps of selecting at least one chemical compound digital identifier at a computer interface to form a composition (205), obtaining at least one value representing a polarity value of the at least one selected chemical compound identifier from a database (610), predicting at least one moisturizing factor value for the at least one chemical compound identifier or of the composition as a function of the at least one obtained polarity value (615), and outputting the predicted at least one moisturizing factor value (620).

Description

[Technical field]

[0001] The present invention relates to a method for building a database of physical parameters of chemical compounds, a method for predicting physical composition evolution to provide predictive real-time secondary cosmetic benefit volatile composition performance metrics, and a corresponding system, which have particular application in the fields of fragrances and flavors, cosmetics, surface and body care, hygiene, and pharmaceuticals. [Background technology]

[0002] Fragrance design can be defined as the selection of at least one fragrance ingredient to form a composition intended to provide a target fragrance. Fragrance design is most prominently known in the art of perfumery and is practiced by perfume designers.

[0003] The evaluation of fragrances is typically based solely on fragrance performance metrics and the hedonic value of the fragrance. Today, several metrics are used, such as the detectability of the fragrance by the human nose. Typically, such metrics fail to account for secondary benefits of the fragrance, such as cosmetic benefits.

[0004] The lack of such metrics to assess fragrance performance from said secondary benefits can result in the lack of accurate predictors of performance in these respects, which has led to significant wasted laboratory time from the inefficient but currently mandatory trial and error approach.

[0005] However, such problems are not limited to the field of fragrance design, but apply to all fields where volatile chemicals are used and their performance is evaluated on criteria limited to a single benefit.

[0006] Summary of the Invention The present invention is intended to remedy all or some of these drawbacks.

[0007] To that end, according to a first aspect, the present invention provides a computer-implemented method for providing predictive real-time skin hydration performance metrics for a composition, comprising at least: - selecting at least one chemical compound digital identifier at a computer interface to form a composition; - obtaining at least one value from a database representing a polarity value of at least one selected chemical compound identifier; - predicting at least one moisturizing factor value for at least one chemical compound identifier or of the composition as a function of the at least one obtained polarity value; - outputting the predicted at least one moisture retention factor value; The aim is to include methods.

[0008] Such provision allows the construction of new technical composition performance indicators that quantify the ability of a composition to participate in skin moisturization. Such indicators can then be used in downstream computer systems and programs to quantify compounds and / or predict the ability of a composition to participate in skin moisturization.

[0009] This new approach allows for a link between compositional performance and cosmetic performance that is not possible with other currently known systems.

[0010] In certain embodiments, the method of the present invention comprises at least - controlled deposition of a volatile chemical compound or a non-volatile compound in liquid form on a skin replica surface; - measuring the amount of water evaporated from or remaining on the skin replica surface after depositing the chemical compound at different measurement times; - calculating a water evaporation rate depending on the measured amount of evaporated water or the measured amount of remaining water; - calculating a moisture retention factor as a function of the calculated water evaporation rate; - storing the calculated moisture retention factor and, optionally, the calculated water evaporation rate in a database; The method includes a step of constructing a physical parameter database of chemical compounds, comprising:

[0011] Building such a database can save time in the composition design and manufacturing process by limiting the number of tests required to arrive at a targeted secondary benefit outcome.

[0012] In a particular embodiment, the method of construction of the present invention is - calculating a chemical compound polarity for the chemical compound associated with the stored moisturizing factor; - modeling a mathematical expression for the moisture retention coefficient as a function of chemical compound polarity; - recording the modeled parameters of the moisture retention coefficient equation in a database; Further includes:

[0013] This new approach, for example, links volatile compound polarity to a moisturizing factor that represents the moisturizing capacity for said volatile compound. Such a provision makes it possible to predict the moisturizing capacity of any volatile chemical compound, as long as said compound is associated with data representing the relevant compound polarity.

[0014] In certain embodiments, the modeled moisturization factor is a logarithmic or exponential function of the chemical compound polarity.

[0015] Such embodiments allow for accurate prediction of moisturizing coefficient as a function of chemical compound polarity.

[0016] In certain embodiments, chemical compound polarity is calculated as a function of at least one of the dispersion, polarity, and hydrogen bonding components of a cohesive energy density that relate to dispersion, polarity, and hydrogen bonding interactions of said chemical compound.

[0017] In certain embodiments, the method subject of the present invention includes, for each selected chemical compound, a step of inputting an amount of said chemical compound, wherein the obtaining step includes a step of calculating an average moisturization factor for at least one chemical compound identifier as a function of the obtained moisturization factor for said chemical compound identifier and the input amount, and wherein the outputting step is configured to output the calculated at least one average moisturization factor.

[0018] Such provision allows for modeling of complex chemical compound interactions and the impact of one chemical compound on overall secondary benefit performance.

[0019] In certain embodiments, at least two chemical compound identifiers are selected and the method further comprises calculating a moisturizing factor for the composition as a function of the calculated average moisturizing factors of the at least two.

[0020] Such provision allows for modeling of complex chemical compound interactions and their impact on overall secondary benefit performance.

[0021] In certain embodiments, at least two chemical compound identifiers are selected and the method further comprises calculating a moisturizing factor for the composition as a function of the predicted average moisturizing factors of the at least two.

[0022] Such provision allows for modeling of complex chemical compound interactions and the impact of one chemical compound on overall secondary benefit performance.

[0023] In certain embodiments, at least two chemical compound identifiers are selected, and the method further comprises the step of calculating a moisturizing factor linearity of the composition of the at least two compound identifiers based on the obtained moisturizing factors of the selected at least two chemical compound digital identifiers, and the outputting step is configured to display the moisturizing factor linearity of the composition of the at least two chemical compound digital identifiers.

[0024] Such a provision allows one to determine the relative changes in performance and composition of a particular formula. In such a scenario, linearity can represent either the change in relative composition or the change over time.

[0025] In certain embodiments, the method subject of the present invention further comprises a step of defining a moisture retention factor threshold, wherein at least one chemical compound digital identifier is removed from selection as a function of the difference between the moisture retention factor obtained for said chemical compound digital identifier and the defined moisture retention factor threshold.

[0026] Such a provision would allow dynamic filtering of volatile chemical compounds and meet targeted secondary benefit performance criteria.

[0027] In certain embodiments, the methods subject of the present invention further comprise replacing at least one chemical compound digital identifier as a function of the difference between a moisturizing factor obtained for said chemical compound digital identifier and a moisturizing factor obtained for an alternative candidate chemical compound digital identifier.

[0028] Such provision allows the creation of dynamic formulas, where lower performing chemical compounds with respect to secondary benefits are replaced by higher performing chemical compounds. More complex embodiments can further use multi-criteria analysis to provide alternatives for the target chemical compounds.

[0029] According to a second aspect, the present invention provides a method for constructing a physical parameter database of a chemical compound, comprising at least the steps of: - measuring compound polarity; - calculating a moisturizing factor as a function of the measured compound polarity; - storing the calculated moisture retention factor and, optionally, the measured compound polarity in a database; The aim is to include methods.

[0030] Such provision allows the construction of new technical composition performance indicators that quantify the ability of a composition to participate in skin moisturization. Such indicators can then be used in downstream computer systems and programs to quantify volatile compounds and / or predict the ability of a composition to participate in skin moisturization.

[0031] According to a third aspect, the present invention provides a composition prediction method for providing predictive real-time secondary cosmetic benefit performance metrics, comprising at least: - selecting at least one chemical compound identifier at a computerized interface; - obtaining a moisturizing factor associated with at least one chemical compound identifier; - outputting the at least one average moisture retention factor obtained; The aim is to include methods.

[0032] Such provision enables the design of predictive composition design computer systems that allow a user to view predictive metrics for the moisturizing performance of a designed composition.

[0033] By providing such - To speed up the process of creating compositions (such as perfumes), - optimizing composition performance; - easy reformulation of composition performance; - Giving compounders a new understanding of their formulations; -Comparing compound performance becomes even more possible.

[0034] In certain embodiments, the obtaining step comprises: - obtaining from a database at least one value representative of the polarity of said chemical compound identifier; - predicting at least one moisturizing factor for at least one chemical compound identifier as a function of the polarity of said chemical compound identifier; Including, The outputting step is configured to output the predicted at least one moisture retention factor.

[0035] Such provision allows for the prediction of moisturizing factors for chemical compounds based on the binding components of said chemical compounds.

[0036] According to a fourth aspect, the present invention provides a composition prediction method for providing predictive real-time secondary cosmetic benefit performance metrics, comprising at least: - selecting at least one chemical compound digital identifier at a computer interface to form a composition; - obtaining from a database at least one value representative of a moisture retention factor of at least one selected chemical compound identifier; - predicting at least one polarity value for at least one chemical compound identifier or of the composition as a function of at least one obtained moisturizing factor; - outputting at least one predicted polarity value; The present invention is directed to a method comprising:

[0037] Such properties allow the inverse application of the formula linking moisture retention coefficient to polarity.

[0038] According to a fifth aspect, the present invention provides a method for assembling a chemical compound composition, comprising the steps of: - a subject of the composition prediction method of the present invention; - constructing a predicted object of the prediction method; The aim is to include methods.

[0039] According to a sixth aspect, the present invention is directed to a composition of matter obtainable by the assembly method subject matter of the present invention.

[0040] In certain embodiments, at least one chemical compound is a fragrance chemical compound.

[0041] According to a seventh aspect, the present invention provides a system for constructing a physical parameter database of volatile liquid chemical compounds, comprising at least: - a means for controlled deposition of a volatile chemical compound or a non-volatile compound in liquid form onto a skin replicating surface; - a means for measuring the amount of water evaporated from or remaining on the skin replica surface after deposition of the chemical compound at different measurement times; - means for calculating the water evaporation rate according to the measured amount of evaporated water or the measured amount of remaining water; - means for calculating a moisture retention factor as a function of the calculated water evaporation rate; - means for storing the calculated moisture retention factor and, optionally, the calculated water evaporation rate in a database; We aim to create a system that includes

[0042] The advantages of this system are similar to those of the corresponding method.

[0043] According to an eighth aspect, the present invention provides a composition evolution forecasting system for providing predictive real-time secondary cosmetic benefit performance metrics, comprising at least: - means for selecting at least one chemical compound identifier at a computerized interface; - means for obtaining a moisture retention factor associated with at least one chemical compound identifier; - means for outputting the at least one average moisture retention factor obtained; We aim to create a system that includes

[0044] The advantages of this system are similar to those of the corresponding method. [Brief description of the drawings]

[0045] Other advantages, objects and particular features of the present invention will become apparent from the following non-exhaustive description of at least one particular method or system that is the subject of the invention, taken in conjunction with the drawings attached hereto. [Figure 1] 1 illustrates, in schematic form and in flow chart form, a first specific sequence of steps of the subject database construction method of the present invention. [Diagram 2] The specific sequence of steps of the prediction method of the present invention are depicted generally in the form of a flow chart. [Diagram 3] 1 illustrates generally a particular embodiment of a system in which the database construction method subject of the present invention can be implemented; [Figure 4] 1 illustrates a schematic representation of a particular embodiment of a system capable of implementing the predictive method subject of the present invention; [Diagram 5] 1 illustrates the results of a mathematical equation relating the moisturizing coefficient of a chemical compound to the polarity of said chemical compound. [Figure 6] The specific sequence of steps of the assembly method of the present invention are depicted generally in the form of a flow chart. [Figure 7] The specific sequence of steps of the prediction method of the present invention are depicted generally in the form of a flow chart. [Figure 8] 2 illustrates, in schematic form and in flow chart form, a second specific sequence of steps of the subject database construction method of the present invention.

[0046] Detailed Description of the Invention This description is not exhaustive, as each feature of one embodiment may be advantageously combined with other features of other embodiments.

[0047] At this point it should be noted that the figures are not to scale.

[0048] The following description is presented for the specific use case of discovery and use of volatile chemical compound parameters, however, it can be understood that the following description is also suitable for the use case of discovery and use of parameters of non-volatile chemical compounds.

[0049] As used herein, the term "volatile chemical compound" refers to any compound that evaporates in air at ambient temperature. Such compounds may refer to pharmaceutical compounds or fragrance chemical compounds. Without limitation, the embodiments disclosed below are directed to fragrance chemical compounds. The same embodiments can be adapted to pharmaceutical compounds or other volatile chemical compounds of interest.

[0050] As used herein, the term "fragrance chemical compound" refers to a perfuming ingredient, a flavor ingredient, a fragrance carrier, a flavor carrier, a flavor adjuvant, a flavor adjuvant, a flavor regulator, a flavor regulator. Preferably, such fragrances or fragrance chemical compounds are volatile. Such ingredients may be natural ingredients.

[0051] By "perfuming ingredient" is meant herein a compound used in a perfuming preparation or composition to impart a hedonic effect, in other words, such an ingredient to be considered as a perfuming ingredient should be recognized by the skilled artisan not simply as having a scent, but as being able to impart or modify the odor of the composition in a beneficial or pleasant way.

[0052] Here, the nature and type of perfuming ingredients do not warrant a more detailed description, and in any case are not exhaustive, and a person skilled in the art will be able to select them based on his general knowledge and according to the intended use or application and the desired sensory effect.In general, these perfuming co-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 said perfuming co-ingredients can be of natural or synthetic origin.Said perfuming ingredients are in each case listed in references, for example in the book Perfume and Flavor Chemicals, 1969, Montclair, New Jersey, USA, by S. Arctander, or its more recent editions, or other works of a similar type, as well as in the abundant patent literature in the field of perfumery.It is also understood that said perfuming ingredients can also be compounds known to release various types of perfuming ingredients in a controlled manner, also known as pro-perfumes or pro-fragrances.

[0053] By "perfume carrier" is meant here a material which is substantially neutral from the perfume point of view, i.e. which does not significantly alter the organoleptic properties of the perfuming ingredients. Said carrier may be liquid or solid.

[0054] The liquid carrier can include, as a non-limiting example, emulsifying system, i.e., solvent and surfactant system, or solvents commonly used in perfumery.A detailed description of the nature and type of solvents commonly used in perfumery is not exhaustive.However, as a non-limiting example, the most commonly used solvents can include butylene or propylene glycol, glycerol, dipropylene glycol and its monoethers, 1,2,3-propanetriyl triacetate, dimethyl glutarate, dimethyl adipate, 1,3-diacetyloxypropan-2-yl acetate, diethyl phthalate, isopropyl myristate, benzyl benzoate, benzyl alcohol, 2-(2-ethoxyethoxy)-1-ethanol, triethyl citrate or mixtures thereof. For compositions containing both a perfume carrier and a perfume base, suitable perfume carriers other than those specified above may also be ethanol, water / ethanol mixtures, glycerol, limonene or other terpenes, isoparaffins such as those known under the trademark Isopar® (manufacturer: Exxon Chemical), or glycol ethers and glycol ether esters such as those known under the trademark Dowanol® (manufacturer: Dow Chemical Company), or hydrogenated castor oil such as those known under the trademark Cremophor® RH 40 (manufacturer: BASF), esters and emollients such as Cetiol®, vegetable oils, essential oils.

[0055] Solid carrier is meant to refer to the material that perfume composition or some elements of perfume composition can be chemically or physically bound.Generally, such solid carrier is used to stabilize composition or to control the evaporation rate of composition or some components.The use of solid carrier is currently used in the art, and the skilled person knows how to obtain the desired effect.However, non-limiting examples of solid carrier can include absorbent gum or polymer or inorganic material, such as porous polymer, cyclodextrin, wood-based material, organic or inorganic gel, clay, gypsum talc, or zeolite.

[0056] Other non-limiting examples of solid carriers can include encapsulation materials.Examples of such materials can include wall-forming and plasticizing materials, such as monosaccharides, disaccharides or trisaccharides, natural or modified starches, hydrocolloids, cellulose derivatives, polyvinyl acetate, polyvinyl alcohol, proteins, or pectins, or materials cited in references such as H. Scherz, Hydrokolloide: Stabilisatoren, Dickungs- und Geliermittel in Lebensmitteln, Band 2 der Schriftenreihe Lebensmittelchemie, Lebensmittelqualitaet, Behr's Verlag GmbH & Co., Hamburg, 1996.Encapsulation is a method well known to those skilled in the art, and can be carried out by using techniques such as spray drying, coagulation or even extrusion, or consist of coating encapsulation, including coacervation and complex coacervation techniques.

[0057] Non-limiting examples of solid carriers include core-shell capsules with aminoplast, polyamide, polyester, polyurea or polyurethane type resins, or mixtures thereof (all of the above resins are well known to those skilled in the art), using techniques such as phase separation processes induced by polymerization, interfacial polymerization, coacervation, or all of these (all of the above techniques are described in the prior art), optionally in the presence of polymeric stabilizers or cationic copolymers.

[0058] The resins can be produced by polycondensation of aldehydes (e.g., formaldehyde, 2,2-dimethoxyethanal, glyoxal, glyoxylic acid or glycolaldehyde and mixtures thereof) with amines, such as urea, benzoguanamine, glycoluril, melamine, methylolmelamine, methylated methylolmelamine, guanazole, and mixtures thereof. Alternatively, preformed resins, alkylolated polyamines, such as those commercially available under the trademarks Urac® (manufactured by Cytec Technology Corp.), Cymel® (manufactured by Cytec Technology Corp.), Urecoll® or Luracoll® (manufactured by BASF), can be used.

[0059] Other resins are produced by polycondensation of polyols such as glycerol with polyisocyanates such as the trimer of hexamethylene diisocyanate, the trimer of isophorone diisocyanate or xylylene diisocyanate, or the biuret of hexamethylene diisocyanate, or the trimer of xylylene diisocyanate and trimethylolpropane (known under the trade name Takenate®, manufactured by Mitsui Chemicals), among which the trimer of xylylene diisocyanate and trimethylolpropane and the biuret of hexamethylene diisocyanate are preferred.

[0060] Some of the seminal publications related to the encapsulation of perfumes by polycondensation of amino resins, i.e. melamine-based resins with aldehydes, include articles published by K. Dietrich et al. in Acta Polymerica, vol. 40, pp. 243, 325 and 683, 1989, and vol. 41, pp. 91, 1990. Such articles already describe the various parameters that affect the preparation of such core-shell microcapsules according to prior art methods, which are also further detailed and exemplified in the patent literature. U.S. Patent No. 4,396,670 to Wiggins Teape Group Limited is a relevant early example of the latter. Since then, many other authors have enriched the literature in this field, so it may not be possible to encompass all published developments here, but a general knowledge of encapsulation techniques is important. Relevant more recent publications disclosing suitable uses of such microcapsules are presented, for example, by K. Bruyninckx and M. Dusselier in ACS Sustainable Chemistry & Engineering, 2019, Vol. 7, pp. 8041-8054, HY Lee et al. Journal of Microencapsulation, 2002, Vol. 19, pp. 559-569, International Patent Publication WO 01 / 41915, or by S. Bone et al. in Chimia, 2011, Vol. 65, pp. 177-181.

[0061] Here, "perfume adjuvant" means an ingredient that can impart further additional benefits, such as color, specific light resistance, chemical stability, etc. A detailed description of the nature and type of adjuvants commonly used in perfumery compositions is not exhaustive, and it should be mentioned that said ingredients are well known to the person skilled in the art. Specific non-limiting examples include viscosity agents (e.g. surfactants, thickeners, gelling and / or rheology modifiers), stabilizers (e.g. preservatives, antioxidants, heat / light and / or buffering agents or chelating agents, e.g. BHT), colorants (e.g. dyes and / or pigments), preservatives (e.g. antibacterial, or antimicrobial, or antifungal, or antiirritant), abrasives, skin cooling agents, fixatives, insect repellents, ointments, vitamins, and mixtures thereof.

[0062] Here, a "fragrance modifier" is understood to be an agent capable of influencing the odor of a composition incorporating said modifier over time, in particular the evaporation rate and intensity, of the composition as compared to the same perception without said modifier. Fragrance modifiers are also known as fixatives. In particular, they allow the time over which their fragrance is perceived to be extended. Non-limiting examples of suitable modifiers are methyl glucoside polyol; ethyl glucoside polyol; propyl glucoside polyol; isocetyl alcohol; PPG-3 myristyl ether; neopentyl glycol diethylhexanoate; sucrose laurate; sucrose dilaurate, sucrose myristate, sucrose palmitate, sucrose stearate, sucrose distearate, sucrose tristearate, hyaluronic acid disaccharide sodium salt, sodium hyaluronate, propylene glycol propyl ether; dicetyl ether; polyglycerin-4 acetonitrile; ter; isoceteth-5; isoceteth-7, isoceteth-10; isoceteth-12; isoceteth-15; isoceteth-20; isoceteth-25; isoceteth-30; disodium lauroamphodipropionate; hexaethylene glycol monododecyl ether; and mixtures thereof; neopentyl glycol diisononanoate; cetearyl ethylhexanoate; panthenol ethyl ether, DL-panthenol, N-hexadecyl n-nonanoate, noctadecyl n-nonanoate, profragrance, cyclodextrin, encapsulation, and combinations thereof.

[0063] Here, "flavoring ingredient" means a compound used in a flavoring preparation or composition to impart a hedonic effect. In other words, such ingredients considered to be flavoring ingredients should be recognized by the skilled person as not merely having a taste, but as being able to impart or modify the taste of the composition in an advantageous or pleasant way. The nature and type of flavoring ingredients present in the composition do not warrant a more detailed description here, and the skilled person will be able to select them based on his general knowledge and depending on the intended use or application and the desired organoleptic effect. In general, these flavoring ingredients belong to various chemical classes such as alcohols, aldehydes, ketones, esters, ethers, acetates, nitriles, terpenoids, nitrogen- or sulfur-containing heterocyclic compounds and essential oils, and said flavoring ingredients can be of natural or synthetic origin. Many of these ingredients are in any case listed in references, for example in the book Perfume and Flavor Chemicals, 1969, Montclair, New Jersey, USA, by S. Arctander, or its more recent editions, or other works of a similar nature, as well as in the abundant patent literature in the field of flavor.It is also understood that said co-ingredient can be a compound known to release in a controlled manner various types of flavoring compounds, also called pro-flavors.

[0064] The term "flavor carrier" refers to a material that is substantially neutral from a flavor point of view, as long as it does not significantly alter the sensory properties of the flavoring ingredient. The carrier may be liquid or solid.

[0065] Suitable liquid carriers include, for example, emulsifying systems, i.e., solvents and surfactant systems, or solvents that are commonly used in flavors.A detailed description of the nature and type of solvents that are commonly used in flavors is not exhaustive.Suitable solvents that are used in flavors include, for example, propylene glycol, triacetin, caprylic / capric triglyceride (neobee®), triethyl citrate, benzyl alcohol, ethanol, isopropanol, citrus terpenes, vegetable oils, such as linseed oil, sunflower oil, or coconut oil, glycerol.

[0066] Suitable solid carriers include, for example, absorbent gums or polymers, or even encapsulation materials.Examples of such materials can include wall-forming and plasticizing materials, such as monosaccharides, disaccharides or polysaccharides, natural or modified starches, hydrocolloids, cellulose derivatives, polyvinyl acetate, polyvinyl alcohol, xanthan gum, gum arabic, gum acacia, or materials cited in references such as H. Scherz, Hydrokolloid: Stabilisatoren, Dickungs- und Geliermittel in Lebensmitteln, Band 2 der Schriftenreihe Lebensmittelchemie, Lebensmittelqualitaet, Behr's VerlagGmbH & Co., Hamburg, 1996.Encapsulation is a method well known to those skilled in the art, and can be carried out using techniques such as spray drying, agglomeration, extrusion, coating, plating, coacervation, etc.

[0067] Here, "flavor adjuvants" refers to ingredients that can provide additional benefits, such as color (e.g., caramel), chemical stability, etc. A detailed description of the nature and type of adjuvants commonly used in flavoring compositions is not exhaustive. Nevertheless, such adjuvants are well known to those skilled in the art, who will be able to select them based on their general knowledge and depending on the intended use or application. Specific non-limiting examples can include viscosity agents (e.g., emulsifiers, thickeners, gelling and / or rheology modifiers, e.g., pectin or agar gum), stabilizers (e.g., antioxidants, heat / light and / or buffering agents, e.g., citric acid), colorants (e.g., natural or synthetic products that impart color, or natural extracts), preservatives (e.g., antibacterial, or antimicrobial, or antifungal agents, e.g., benzoic acid), vitamins, and mixtures thereof.

[0068] As used herein, "flavor modifier" refers to an ingredient that can enhance sweetness and block bitterness, enhance umami, reduce sour or licorice taste, enhance saltiness, enhance coolness, or any combination of the foregoing. Flavor modifiers are also called trigeminal sensates.

[0069] As used herein, the term "formulation" refers to a liquid, solid, or gaseous collection of at least one volatile molecule.

[0070] As used herein, the term "fragrance" refers to the olfactory perception resulting from the sum of the activation, enhancement, and inhibition of odor receptors by at least one fragrance chemical compound.

[0071] As used herein, the term "computing system" refers to any electronic computing device, whether single or distributed, capable of receiving numerical input by any type of interface, such as a digital interface, and providing numerical output to any type of interface. Typically, a computing system refers to either a computer running software with access to data storage, or a client-server architecture where the client side acts as the interface while data and / or calculations are performed on the server side.

[0072] As used herein, the term "digital identifier" refers to any computerized identifier, such as those used in computer databases, that represents a physical object, such as a fragrance chemical compound.

[0073] In the context of the present invention, a "skin replica surface" refers to any surface that presents similar physicochemical properties to human skin, including human skin itself. Simple embodiments of such artificial surfaces may focus on mimicking a limited number of physicochemical properties of human skin, such as thickness, chemical reactivity, or viscoelasticity. Other embodiments may focus on specific elements of human skin, such as the epidermis, dermis layer, and / or stratum corneum of human skin.

[0074] Such surfaces can be as simple as a glass surface or as complex as a multi-layer model. The closer such surfaces come to replicating the actual properties of human skin, the better the quality of the database construction and the better the quality of downstream predictions.

[0075] In the context of the present invention, "moisture retention factor" is defined as the relative change in TEWL (transepidermal water loss) after treatment of the skin with a moisturizing compound compared to the TEWL of the skin before deposition of the product.

[0076] FIG. 1 shows a specific sequence of steps of the method that is the subject of the present invention. This method 100 for building a database of physical parameters of volatile chemical compounds comprises at least: - a step 105 of controlled deposition of fragrance chemical compounds on the skin replica surface; - measuring 110 the amount of water evaporated from or remaining on the skin replica surface after deposition of the fragrance chemical compound at different measurement times; - a step 115 of calculating the water evaporation rate depending on the measured amount of evaporated water or the measured amount of remaining water; - a step 120 of calculating a moisture retention factor as a function of the calculated water evaporation rate; - storing 125 the calculated moisture retention factor and, optionally, the calculated water evaporation rate in a database; Includes.

[0077] The controlled deposition step 105 is performed, for example, by moving a predetermined amount of chemical compound onto the skin replica surface, set to spread over a predetermined surface. Such predetermination allows for comparison of results, since evaporation is partially due to the size surface of the compound in contact with the surrounding environment. The more parameters are set and predetermined, the more accurate the measurement of water evaporation rate will be.

[0078] The transfer of the amount of chemical compound may be preferably performed using any known means for transferring small amounts of liquid, such as a pipette. Such transfer may be performed manually or automatically.

[0079] The chemical compounds considered may be in the form of a liquid or in the form of a solid diluted in a liquid. Preferably, such chemical compounds are pure. "Pure" is intended in this context to mean "predominantly containing said chemical compound".

[0080] Rather than being adapted for analysis of single compounds, the method 100 can be used on fragrance compositions or mixtures to create a database of secondary benefit performance indicators for the composition or mixture.

[0081] This controlled deposition step 105 is preferably performed at controlled temperature and humidity throughout the evaporation measurements.

[0082] Water evaporation rate or water content in the skin (in vitro or in vivo) is preferably measured under pseudo-equilibrium conditions of controlled temperature, air flow and velocity, and humidity to mimic a closed thermodynamic system.

[0083] The measuring step 110 is performed, for example, using a Franz cell, whereby a skin replica surface is placed in said cell and acts as a membrane, and a chemical compound sample to be analyzed is placed on said surface. Measurements can typically be performed at the top of the Franz cell, above the membrane, which differs from the usual use of Franz cells, where measurements are performed via a sampling port located below the membrane.

[0084] In other variations, other types of measurement devices may be used.

[0085] During this measuring step 110, the water loss from within the skin or skin model (in vivo or in vitro) to the outside atmosphere or the water content remaining in the skin or skin model is measured. In other embodiments, both are measured. Such measurements are preferably performed as a function of time.

[0086] Such measurements can be performed by a water evaporation or water content measuring device (a water evaporometer or moisture meter) to generate a value representing transepidermal water loss ("TEWL") or water content (hydration).

[0087] Such measurements are - temperature, - Surface exposure to human skin mimics, - the amount of compound deposited, - air flow volume, - Humidity, and - The composition or physical state of an auxiliary consumer product formulation, such as a soap bar or a lotion in the form of an emulsion can be affected by.

[0088] The step 115 of calculating the water evaporation rate may be performed by executing computer software on a computing device. Such a computing device may be, for example, integral with the water evaporation measuring device. In other embodiments, such a computing device may be a computer or server associated with the water evaporation measuring device. The calculated water evaporation rate may be such that said water evaporation rate is obtained by dividing the measured amount of evaporated water by a value representing the duration of evaporation. Depending on the characteristics of the system, such duration may be 30 minutes, 1 hour, or other such intervals. In certain embodiments, several water evaporation rates are calculated for the chemical compound over different durations from the deposition of the chemical compound.

[0089] In other embodiments, the calculated water evaporation rate may be such that said water evaporation rate is obtained by subtracting the amount of remaining water from the initial amount of water deposited and dividing the resulting measured amount of evaporated water by a value representing the duration of evaporation.

[0090] Such water evaporation rates may be measured in terms of the amount (absolute or relative) that is processed to generate the water evaporation rate. For example, a water evaporation rate value may be given for a skin mimicking surface after deposition of a chemical compound that loses 5% of the originally deposited water volume by evaporation over a 30 minute period. Water evaporation rate (g / m 2 h) can be calculated from the increase in relative humidity as a function of time. Ambient temperature and humidity can be recorded using an external room sensor that takes into account the environmental offset of the pending measurement.

[0091] The method 100 may further comprise the steps of measuring a water evaporation reference amount and calculating a water evaporation reference rate, both of which may be performed similarly to or during the previously disclosed measuring step 110 and calculating step 115, in which water replaces the fragrance chemical compounds and allows the definition of a reference value for the comparison of the evaporation rates.

[0092] The step 120 of calculating the moisture retention factor may be performed, for example, by executing computer software on a computing device. During this step 120 of calculating the moisture retention factor, the following formula is used: MF = (A-B) / A x 100 [In the formula, - MF stands for Moisture Retention Factor, - A represents the rate of evaporation of water from the reference (skin or skin replica surface) before the deposition of the fragrance chemical compound (or mixture) to be investigated; - B represents the rate of evaporation of water from the skin or skin replica surface after deposition of the fragrance chemical compound (or fragrance mixture) being investigated. can be implemented.

[0093] A moisturizing factor of zero means that the behavior of the chemical compound is equivalent to the reference and that the ingredient is not moisturizing. A moisturizing factor of 100 results in maximum moisturization. A chemical compound is considered moisturizing if its moisturizing factor is 1 or higher.

[0094] In general, "moisture retention factor" refers to any metric that represents the ability of a chemical compound to retain water on human skin. Many variations of the above formula can be selected to compare such performance for chemical compounds.

[0095] The storing step 125 is for example performed by a computerized database accessible by a computing means configured to perform the calculation of the water evaporation rate. Such a database may for example be stored on a server.

[0096] During the storing step 125, any value representative of the ability of the volatile compound to moisturize human skin may be stored, such as a moisturizing factor associated with the volatile compound or a polar energy density of the volatile compound.

[0097] In certain embodiments, the method 100 of the present invention is - calculating 130 a chemical compound polarity for the fragrance chemical compound associated with the stored moisturizing factor; - modeling 135 a mathematical expression for the moisture retention factor as a function of chemical compound polarity; - recording the modeled parameters of the moisture retention coefficient formula in a database 140; Includes.

[0098] Such compound polarity should be understood as the polar energy density, as shown in the following formula:

[0099] The computing step 130 is performed, for example, by executing a computer program on a computing device. During the computing step 130, the following equation:

number

number

number

number

number

[0100] In certain embodiments, the fragrance chemical compound polarity is calculated as a function of at least one of the dispersion, polarity, and hydrogen bonding components of the cohesive energy density that relate to the dispersion, polarity, and hydrogen bonding interactions of said fragrance chemical compound.

[0101] In other embodiments, the polar energy density of the chemical compound is obtained by retrieving said value from a database that associates polar energy densities with chemical compound digital identifiers.

[0102] The modeling step 135 is performed, for example, by running a computer program on a computing device. Such modeling is intended to perform a fit between a mathematical expression and the calculated moisture retention factor and the calculated polar energy density. Such a mathematical expression can be, for example, a logarithmic curve or an exponential equation whose parameters are set to match the moisture retention factor as a function of the polar energy or cohesive energy density.

[0103] Such a logarithmic curve can be seen in Figure 5, which shows the following: - the y-axis representing the increasing calculated moisture retention factor, - the x-axis representing increasing polar energy density, - Logarithmic curve fitting distribution: Shows.

[0104] The parameters of said curve or formula are then recorded in a database during a recording step 140 .

[0105] In certain embodiments, the modeled moisturization factor is a logarithmic or exponential function of the chemical compound polarity.

[0106] In other embodiments, during the modeling step 135, a correlation between the moisture retention factor and the hydrogen bonding component of the cohesive energy density of the chemical compounds may be performed.

[0107] In other embodiments, during the modeling step 135, a correlation may be performed between the moisture retention factor and the polar bond component of the cohesive energy density of the chemical compound.

[0108] In other embodiments, during the modeling step 135, a correlation may be performed between the moisture retention factor and the sum of the polar bond component of the cohesive energy density and the hydrogen bond component of the cohesive energy density of the chemical compound.

[0109] In other embodiments, during the modeling step 135, a correlation between the moisture retention factor and the cohesive energy density of chemical compounds may be performed.

[0110] This recording step 140 may be performed, for example, in a manner similar to the storing step 125 .

[0111] In another embodiment of the invention, not shown in the drawings, the method object of the invention is - obtaining from a database a value representative of a moisturizing factor associated with at least one fragrance chemical compound identifier; - obtaining from a database a value representing a polar energy density associated with at least one fragrance chemical compound identifier; - modeling a mathematical expression for the moisture retention coefficient as a function of chemical compound polarity; - storing at least one formula parameter in a database; Includes.

[0112] 8 shows a schematic sequence of specific steps of the subject method 800 of the present invention. The method 800 for constructing a database of physical parameters of volatile chemical compounds comprises at least: - measuring or calculating compound polarity 805; - calculating 810 the moisturizing factor as a function of the measured or calculated compound polarity; - storing 815 the calculated moisture retention factor and, optionally, the measured or calculated compound polarity in a database; Includes.

[0113] The measuring step 805 may be performed in a manner similar to the calculating step 130 .

[0114] The step 810 of calculating the moisture retention factor may be performed in a manner similar to the modeling step 135 .

[0115] The storing step 815 may be performed in a manner similar to the storing step 125 .

[0116] 2 is a schematic representation of a particular embodiment of the method 600 subject of the present invention. This computer-implemented method 600 for providing predictive real-time skin hydration performance metrics for a composition includes at least: - selecting 605 at least one fragrance chemical compound identifier in a computerized interface; - predicting 615 a moisturizing factor associated with at least one fragrance chemical compound identifier; - outputting the at least one average moisture retention factor obtained at step 620; Includes.

[0117] The selecting step 605 may be performed by any inputting means. The inputting means are, for example, a keyboard, a mouse, and / or a touch screen adapted to interact with the computing system in such a manner as to collect user input. In a variant, the inputting means are logical in nature, such as a network port of the computing system configured to receive electronically sent input commands. Such inputting means may be associated with a GUI (Graphical User Interface) or an API (Application Programming Interface) presented to the user. In another variant, the inputting means may be a sensor configured to measure a specified physical parameter related to the intended use case.

[0118] In some embodiments, a user may select at least one fragrance chemical compound digital identifier into the GUI. In more complete embodiments, a user may create a fragrance formulation by selecting at least one fragrance chemical compound digital identifier, the formulation representing, for example, a fine fragrance to be produced.

[0119] The step of predicting the moisture retention factor 615 can be performed in a variety of ways, depending on whether calculations are required at this step.

[0120] In a first embodiment, the predicting step 615 includes obtaining 220 a moisturizing factor associated with at least one fragrance chemical compound identifier from a database configured in accordance with the method subject matter of the present invention. Such moisturizing factor may then be output at a computer interface.

[0121] Such an obtaining step 220 may be performed, for example, by executing computer software on a computing device. During this obtaining step 220, a database relating fragrance chemical compound digital identifiers to values ​​representing moisturizing factors is accessed, and at least one selected fragrance chemical compound digital identifier is used as a search key in the database to obtain at least one corresponding moisturizing factor.

[0122] In a second embodiment, the predicting step 615 includes: - retrieving 235 from a database at least one value representative of the polarity of said fragrance chemical compound identifier; - predicting 240 at least one moisturizing factor for at least one fragrance chemical compound identifier as a function of at least one value representative of the polarity of said fragrance chemical compound identifier; Including, The outputting step 215 is configured to output the predicted at least one moisture retention factor.

[0123] Such an obtaining step 235 may be performed, for example, by executing computer software on a computing device. During this obtaining step 235, a database relating fragrance chemical compound digital identifiers to values ​​representing polarity is accessed, and at least one selected fragrance chemical compound digital identifier is used as a search key in the database to obtain at least one corresponding polarity.

[0124] In a variant, during the obtaining step 235, values ​​are obtained that represent the dispersion, polarity, and hydrogen bonding components of the cohesive energy density that relate to dispersion, polarity, and hydrogen bonding interactions. In such an embodiment, the polarity or cohesive energy density of the chemical compound is calculated during a downstream step of calculating the polarity or cohesive energy density. Such calculation of the polarity or cohesive energy density may be similar to the calculating step 130 disclosed above.

[0125] The predicting step 240 may be performed, for example, by computer software running on a computing device. During this predicting step 240, the obtained or calculated polarity values ​​are used in a mathematical equation that models the relationship between polarity and moisturizing factor to obtain a predicted or estimated moisturizing factor value for the determined chemical compound.

[0126] This moisture retention factor may then be output during the outputting step 215 .

[0127] The outputting step 215 may be performed in a similar manner to the selecting step 205, but in reverse. During this outputting step 215, output means of the computing device such as a computer screen or a network port may be used. Digital output means such as an API may also be used.

[0128] For example, the outputting step 215 may use a GUI in which each selected chemical compound digital identifier forming the fragrance formulation is associated with a displayed moisturizing factor, which may be shown, for example, as an alphanumeric label or as an icon that changes depending on the value of the moisturizing factor.

[0129] Such a GUI can provide users with advanced capabilities such as the ability to modify a designed formula based on a predicted or calculated moisturization factor.

[0130] In one such sophisticated embodiment, the method 200 comprises: - for each selected chemical compound, a step 219 of inputting the amount of said chemical compound; and / or - calculating 225 an average moisturizing factor for at least one fragrance chemical compound identifier as a function of the obtained or predicted moisturizing factor for said fragrance chemical compound identifier and the input amount; Including, The outputting step 215 is configured to output the calculated at least one average moisture retention factor.

[0131] The inputting step 219 may be performed structurally in a similar manner as the selecting step 205. The set amount may be a relative percentage within the fragrance formulation or an absolute amount. In one example, the user may use a keyboard to input the relative percentages of the chemical compounds in the formulation in a dedicated GUI displayed on a computer screen associated with the computing device.

[0132] The calculating step 225 can be performed, for example, by computer software running on a computing device. During this calculating step 225, the moisturizing factors can be mathematically weighted by the relative proportions in amount of each of the chemical compounds, allowing the visualization of the influence of the constituent chemical compounds of a fragrance formulation on the overall moisturizing capacity of the formulation.

[0133] In certain embodiments, at least two fragrance chemical compound identifiers are selected and the method further comprises the step 230 of calculating a moisturizing factor for the composition as a function of the calculated average moisturizing factors of the at least two.

[0134] The calculating step 230 may be performed, for example, by computer software running on a computing device. During this calculating step 230, an average or weighted average of the moisturizing factors of the constituent chemical compounds may be calculated to form the moisturizing factor of the composition.

[0135] In certain embodiments, at least two fragrance chemical compound identifiers are selected and the method further comprises the step 245 of calculating a total predicted moisturization factor as a function of the calculated at least two average moisturization factors.

[0136] Such step 245 may be implemented similarly to the computing step 230 .

[0137] In certain embodiments, at least two chemical compound identifiers are selected, and the method further comprises a step 250 of calculating a moisturizing factor linearity of the composition of said at least two compound identifiers based on the obtained moisturizing factors of the at least two selected chemical compound digital identifiers, and the outputting step 215 is configured to display the moisturizing factor linearity of the composition of said at least two chemical compound digital identifiers.

[0138] In certain embodiments, the moisturizing factor of the fragrance chemical compound mixture or composition is determined using the following procedure: - determining the polar energy density of the composition;

number

number

[0139] Such an embodiment may also be adapted for calculations based on subcomponents of the polar energy density, as disclosed above.

[0140] The calculating step 250 can be implemented, for example, by executing a computer software on a computing device. During this calculating step 250, a statistical indicator, such as the average or standard deviation, can be calculated for each moisturizing factor of each chemical compound that constitutes the fragrance formulation. A lower standard deviation means, for example, that the chemical compound is more consistent in terms of moisturizing effect.

[0141] In a particular embodiment, the method 200 of the present invention further comprises a step 255 of defining a moisture retention factor threshold, in which at least one chemical compound digital identifier is removed from selection as a function of the difference between the moisture retention factor obtained for said chemical compound digital identifier and the defined moisture retention factor threshold.

[0142] The defining step 255 may be implemented structurally in a similar manner as the selecting step 205. The threshold is defined, for example, as a numerical value representing a moisturizing factor that defines the application range for the fragrance to be created.

[0143] The step of removing at least one chemical compound digital identifier may be triggered when said at least one chemical compound digital identifier exhibits a moisturizing factor below or above a threshold value depending on the intended cosmetic use of the fragrance.

[0144] The removing step may be performed, for example, by computer software executing on a computing device that performs the aforementioned checks.

[0145] In certain embodiments, the method 200 subject of the present invention further comprises a step 260 of replacing at least one chemical compound digital identifier as a function of the difference between the moisturizing factor obtained for said chemical compound digital identifier and the moisturizing factor obtained for an alternative candidate chemical compound digital identifier.

[0146] The replacing step 260 may be performed, for example, by executing computer software on a computing device. During this replacing step 260, a candidate chemical compound for replacement is selected, either manually or automatically. Another chemical compound is searched for and selected in the database, provided that this chemical compound is associated with a higher or lower moisturizing factor (depending on the intended use case). Such replacement may be suggested to a user of the system, or the candidate chemical compound for replacement may be automatically replaced.

[0147] A multi-criteria approach can be taken, where candidates for replacing chemical compounds are selected based on moisturizing factor and other factors such as fragrance tone.

[0148] FIG. 5 is a schematic representation of a particular embodiment of the subject method 500 of the present invention. This method of assembling a fragrance composition includes: - a fragrance physical composition prediction method 600 as disclosed with respect to FIG. 2, and - Assembling a predictive fragrance composition 505 Includes.

[0149] The assembling step 505 may be performed by any fragrance manufacturing process known to those skilled in the art for the selected composition of chemical compounds.

[0150] As will be appreciated, the present invention is also directed to a fragrance composition obtainable by the method for assembling a fragrance composition as disclosed with reference to FIG.

[0151] 7 shows a schematic of a particular embodiment of the method 600 subject of the present invention. The computer-implemented method 600 for providing predictive real-time skin hydration performance metrics for a composition comprises at least: - selecting 205 at least one fragrance chemical compound digital identifier at a computer interface to form a composition; - retrieving 610 from the database at least one value representative of a polarity value of at least one selected chemical compound identifier; - predicting 615 at least one moisturizing factor value for at least one chemical compound identifier or of the composition as a function of the at least one obtained polarity value; - outputting the predicted at least one moisture retention factor value 620; Includes.

[0152] The selecting step 205 may be performed in a manner similar to the selecting step 205 described with respect to FIG.

[0153] The obtaining step 610 may be performed in a manner similar to the selecting step 220 described with respect to FIG.

[0154] The predicting step 615 may be performed in a manner similar to the predicting step 240 described with respect to FIG.

[0155] The outputting step 620 may be performed in a manner similar to the outputting step 215 described with respect to FIG.

[0156] FIG. 3 shows a schematic diagram of a particular embodiment of the subject system 300 of the present invention. The system 300 for constructing a database of physical parameters of volatile liquid chemical compounds comprises at least: - a means 305 for controlled deposition of fragrance chemical compounds on the skin replica surface; - means 310 for measuring, at different measurement times, the amount of water evaporated from or remaining on the skin replica surface after the fragrance chemical compound has been deposited; - means 315 for calculating the water evaporation rate depending on the measured amount of evaporated water or the measured amount of remaining water; - means 320 for calculating a moisture retention factor as a function of the calculated water evaporation rate; - means 325 for storing the calculated moisture retention factor, and optionally the calculated water evaporation rate, in a database 330; Includes.

[0157] Example embodiments of such means are disclosed with respect to the corresponding methods.

[0158] 4 shows a schematic diagram of a particular embodiment of the subject system 400 of the present invention. This fragrance physical composition prediction system 400 for providing predictive real-time secondary cosmetic benefit fragrance performance metrics includes at least: - means 405 for selecting at least one fragrance chemical compound identifier in a computerized interface; - means 410 for obtaining a moisturizing factor associated with at least one fragrance chemical compound identifier; - means 415 for outputting the at least one average moisture retention factor obtained; Includes.

[0159] Example embodiments of such means are disclosed with respect to the corresponding methods.

Claims

1. 1. A computer-implemented method (600) for providing predictive real-time skin hydration performance metrics for a composition, comprising at least: - selecting (205) at least one chemical compound digital identifier in a computer interface to form a composition; - retrieving (610) from the database at least one value representing the polarity value of at least one selected chemical compound identifier; - predicting (615) at least one moisturizing factor value for at least one chemical compound identifier or of said composition as a function of at least one obtained polarity value; - outputting (620) the predicted at least one moisture retention factor value; A method (600) comprising:

2. at least, - A step (105) of controlled deposition of a volatile chemical compound or a non-volatile compound in liquid form onto a skin replica surface; - measuring (110) the amount of water evaporated from or remaining on the skin replica surface after depositing the chemical compound at different measurement times; - calculating (115) the water evaporation rate depending on the measured amount of evaporated water or the measured amount of remaining water; - calculating (120) a moisture retention factor as a function of said calculated water evaporation rate; - storing (125) said calculated moisture retention factor and, optionally, said calculated water evaporation rate in a database; The method of claim 1, further comprising the step of constructing (100) a database of physical parameters of chemical compounds, the database comprising:

3. - calculating (130) chemical compound polarities for chemical compounds associated with the stored moisture retention factors; - modeling (135) the expression for the moisture retention coefficient as a function of chemical compound polarity; - recording (140) the modeled parameters of the moisture retention coefficient equation in a database; The method of claim 1 , further comprising:

4. The method (600) of claim 3, wherein the chemical compound polarity is calculated as a function of at least one of dispersion, polarity, and hydrogen bonding components of a cohesive energy density related to dispersion, polarity, and hydrogen bonding interactions of the chemical compound.

5. 4. The method of claim 3, further comprising: for each selected chemical compound, inputting an amount of the chemical compound; wherein the obtaining step includes calculating an average moisture retention factor for at least one chemical compound identifier as a function of the moisture retention factor for the chemical compound identifier and the input amount; and wherein the outputting step is configured to output the calculated at least one average moisture retention factor.

6. 6. The method (600) of claim 5, wherein at least two chemical compound identifiers are selected, the method further comprising the step of calculating (230) an average moisturizing factor for the composition as a function of the calculated at least two moisturizing factors.

7. 10. The method (600) of claim 6, wherein at least two chemical compound identifiers are selected, the method further comprising the step of calculating (245) the moisturizing factor of the composition as a function of the predicted average moisturizing factors of the at least two chemical compound identifiers.

8. 10. The method (600) of claim 1, wherein at least two chemical compound identifiers are selected, the method further comprising the step of calculating (250) a moisture retention coefficient linearity of the composition of the at least two selected chemical compound digital identifiers based on predicted moisture retention coefficients of the at least two selected chemical compound digital identifiers, and wherein the outputting step (215) is configured to display the moisture retention coefficient linearity of the composition of the at least two chemical compound digital identifiers.

9. 10. The method of claim 1, further comprising: defining a moisture retention factor threshold, wherein at least one chemical compound digital identifier is removed from selection as a function of a difference between a moisture retention factor obtained for the chemical compound digital identifier and the defined moisture retention factor threshold.

10. 10. The method of claim 1, further comprising: replacing at least one chemical compound digital identifier as a function of a difference between a moisture retention factor obtained for the chemical compound digital identifier and a moisture retention factor obtained for an alternative candidate chemical compound digital identifier.

11. A method (500) for assembling a chemical compound composition, comprising: a composition prediction method (600) according to claim 1; - assembling (505) a composition object of said prediction method; A method (500) comprising:

12. A composition, characterized in that it is obtainable by the method for assembling a composition according to claim 11.

13. 12. The method (500, 600) of any one of claims 1 to 11, wherein at least one chemical compound is a fragrance chemical compound.

Images