Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005293869> ?p ?o ?g. }
- W2005293869 endingPage "8" @default.
- W2005293869 startingPage "1" @default.
- W2005293869 abstract "Quantitative structure–property relationships represent a powerful method alternative to experiments to access the estimation of physico-chemical properties of chemical substances. Such predictions are useful for screening purpose at R&D level. Moreover, this approach is encouraged by the REACH regulation for the collection of data when used cleanly and transparently. The impact sensitivities of 60 nitramine compounds were investigated in a QSPR study following the five principles of validation defined by OECD for the use of models in a regulatory framework. Only constitutional descriptors were employed to achieve QSPR models that could be used without any time consuming preliminary structure calculations at quantum chemical level. To validate models, the original data set was partitioned into a training and validation set. A series of 17 partitions, based on two ratios (40/20 and 45/15) and two division methods (property ranking and random division), were used to achieve this goal. From these partitions, four models exhibiting good predictive power using only constitutional descriptors were highlighted. These models are easier to apply than our previous quantum chemical based model, since they do not need any preliminary calculations." @default.
- W2005293869 created "2016-06-24" @default.
- W2005293869 creator A5007582194 @default.
- W2005293869 creator A5075902690 @default.
- W2005293869 date "2014-07-01" @default.
- W2005293869 modified "2023-10-17" @default.
- W2005293869 title "Development of simple QSPR models for the impact sensitivity of nitramines" @default.
- W2005293869 cites W1571439140 @default.
- W2005293869 cites W161898705 @default.
- W2005293869 cites W17944005 @default.
- W2005293869 cites W1969434172 @default.
- W2005293869 cites W1972489062 @default.
- W2005293869 cites W1972650408 @default.
- W2005293869 cites W1972778991 @default.
- W2005293869 cites W1975996639 @default.
- W2005293869 cites W1982177423 @default.
- W2005293869 cites W1983734091 @default.
- W2005293869 cites W1983832207 @default.
- W2005293869 cites W1993871655 @default.
- W2005293869 cites W1996656176 @default.
- W2005293869 cites W2001883578 @default.
- W2005293869 cites W2009860579 @default.
- W2005293869 cites W2011073429 @default.
- W2005293869 cites W2012298295 @default.
- W2005293869 cites W2014044607 @default.
- W2005293869 cites W2018624150 @default.
- W2005293869 cites W2021967120 @default.
- W2005293869 cites W2024842998 @default.
- W2005293869 cites W2025587131 @default.
- W2005293869 cites W2025813818 @default.
- W2005293869 cites W2026243596 @default.
- W2005293869 cites W2026282056 @default.
- W2005293869 cites W2027582327 @default.
- W2005293869 cites W2042100397 @default.
- W2005293869 cites W2043145503 @default.
- W2005293869 cites W2046729361 @default.
- W2005293869 cites W2047909810 @default.
- W2005293869 cites W2061662114 @default.
- W2005293869 cites W2070382783 @default.
- W2005293869 cites W2070399202 @default.
- W2005293869 cites W2073150707 @default.
- W2005293869 cites W2073511756 @default.
- W2005293869 cites W2074681440 @default.
- W2005293869 cites W2076590595 @default.
- W2005293869 cites W2076621667 @default.
- W2005293869 cites W2084031540 @default.
- W2005293869 cites W2085747287 @default.
- W2005293869 cites W2086190989 @default.
- W2005293869 cites W2087466582 @default.
- W2005293869 cites W2087906952 @default.
- W2005293869 cites W2091720264 @default.
- W2005293869 cites W2093198330 @default.
- W2005293869 cites W2095046103 @default.
- W2005293869 cites W2128245586 @default.
- W2005293869 cites W2129156377 @default.
- W2005293869 cites W2149409702 @default.
- W2005293869 cites W2313339984 @default.
- W2005293869 cites W2316816218 @default.
- W2005293869 cites W2807106279 @default.
- W2005293869 cites W2989429641 @default.
- W2005293869 cites W2999197824 @default.
- W2005293869 doi "https://doi.org/10.1016/j.jlp.2014.04.005" @default.
- W2005293869 hasPublicationYear "2014" @default.
- W2005293869 type Work @default.
- W2005293869 sameAs 2005293869 @default.
- W2005293869 citedByCount "29" @default.
- W2005293869 countsByYear W20052938692016 @default.
- W2005293869 countsByYear W20052938692017 @default.
- W2005293869 countsByYear W20052938692018 @default.
- W2005293869 countsByYear W20052938692019 @default.
- W2005293869 countsByYear W20052938692020 @default.
- W2005293869 countsByYear W20052938692021 @default.
- W2005293869 countsByYear W20052938692022 @default.
- W2005293869 crossrefType "journal-article" @default.
- W2005293869 hasAuthorship W2005293869A5007582194 @default.
- W2005293869 hasAuthorship W2005293869A5075902690 @default.
- W2005293869 hasConcept C111472728 @default.
- W2005293869 hasConcept C119857082 @default.
- W2005293869 hasConcept C124101348 @default.
- W2005293869 hasConcept C127413603 @default.
- W2005293869 hasConcept C138885662 @default.
- W2005293869 hasConcept C164126121 @default.
- W2005293869 hasConcept C164923092 @default.
- W2005293869 hasConcept C177264268 @default.
- W2005293869 hasConcept C178790620 @default.
- W2005293869 hasConcept C183696295 @default.
- W2005293869 hasConcept C185592680 @default.
- W2005293869 hasConcept C186060115 @default.
- W2005293869 hasConcept C189430467 @default.
- W2005293869 hasConcept C189950617 @default.
- W2005293869 hasConcept C199360897 @default.
- W2005293869 hasConcept C21200559 @default.
- W2005293869 hasConcept C24326235 @default.
- W2005293869 hasConcept C2780586882 @default.
- W2005293869 hasConcept C2991951333 @default.
- W2005293869 hasConcept C32909587 @default.
- W2005293869 hasConcept C33923547 @default.
- W2005293869 hasConcept C41008148 @default.