Publication Information

{'id': 'https://openalex.org/W1518515965', 'doi': 'https://doi.org/10.25148/etd.fi10041625', 'title': "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities", 'display_name': "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities", 'publication_year': 2009, 'publication_date': '2009-05-27', 'ids': {'openalex': 'https://openalex.org/W1518515965', 'doi': 'https://doi.org/10.25148/etd.fi10041625', 'mag': '1518515965'}, 'language': 'en', 'primary_location': {'is_oa': True, 'landing_page_url': 'https://doi.org/10.25148/etd.fi10041625', 'pdf_url': 'https://digitalcommons.fiu.edu/cgi/viewcontent.cgi?article=1231&context=etd', 'source': None, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, 'type': 'dissertation', 'type_crossref': 'dissertation', 'indexed_in': ['crossref'], 'open_access': {'is_oa': True, 'oa_status': 'bronze', 'oa_url': 'https://digitalcommons.fiu.edu/cgi/viewcontent.cgi?article=1231&context=etd', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5100321381', 'display_name': 'Fang Wang', 'orcid': 'https://orcid.org/0000-0001-9986-0948'}, 'institutions': [], 'countries': [], 'is_corresponding': True, 'raw_author_name': 'Fang Wang', 'raw_affiliation_strings': [], 'affiliations': []}], 'institution_assertions': [], 'countries_distinct_count': 0, 'institutions_distinct_count': 0, 'corresponding_author_ids': ['https://openalex.org/A5100321381'], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': None, 'has_fulltext': False, 'cited_by_count': 1, 'citation_normalized_percentile': {'value': 0.7, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 64, 'max': 71}, 'biblio': {'volume': None, 'issue': None, 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10122', 'display_name': 'Toxic Organic Pollutants Impact', 'score': 0.9955, 'subfield': {'id': 'https://openalex.org/subfields/2307', 'display_name': 'Health, Toxicology and Mutagenesis'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T10122', 'display_name': 'Toxic Organic Pollutants Impact', 'score': 0.9955, 'subfield': {'id': 'https://openalex.org/subfields/2307', 'display_name': 'Health, Toxicology and Mutagenesis'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 0.9899, 'subfield': {'id': 'https://openalex.org/subfields/1703', 'display_name': 'Computational Theory and Mathematics'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10419', 'display_name': 'Pharmaceutical and Antibiotic Environmental Impacts', 'score': 0.9672, 'subfield': {'id': 'https://openalex.org/subfields/2310', 'display_name': 'Pollution'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/molecular-descriptor', 'display_name': 'Molecular descriptor', 'score': 0.7778565}, {'id': 'https://openalex.org/keywords/homo/lumo', 'display_name': 'HOMO/LUMO', 'score': 0.5663643}, {'id': 'https://openalex.org/keywords/quantum-chemical', 'display_name': 'Quantum chemical', 'score': 0.51920277}], 'concepts': [{'id': 'https://openalex.org/C164126121', 'wikidata': 'https://www.wikidata.org/wiki/Q766383', 'display_name': 'Quantitative structure–activity relationship', 'level': 2, 'score': 0.9594325}, {'id': 'https://openalex.org/C164923092', 'wikidata': 'https://www.wikidata.org/wiki/Q3705921', 'display_name': 'Molecular descriptor', 'level': 3, 'score': 0.7778565}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.6769017}, {'id': 'https://openalex.org/C14158195', 'wikidata': 'https://www.wikidata.org/wiki/Q899637', 'display_name': 'HOMO/LUMO', 'level': 3, 'score': 0.5663643}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.5344716}, {'id': 'https://openalex.org/C22354355', 'wikidata': 'https://www.wikidata.org/wiki/Q422009', 'display_name': 'Partial least squares regression', 'level': 2, 'score': 0.5328154}, {'id': 'https://openalex.org/C2991951333', 'wikidata': 'https://www.wikidata.org/wiki/Q188403', 'display_name': 'Quantum chemical', 'level': 3, 'score': 0.51920277}, {'id': 'https://openalex.org/C48921125', 'wikidata': 'https://www.wikidata.org/wiki/Q10861030', 'display_name': 'Linear regression', 'level': 2, 'score': 0.4667509}, {'id': 'https://openalex.org/C186060115', 'wikidata': 'https://www.wikidata.org/wiki/Q30336093', 'display_name': 'Biological system', 'level': 1, 'score': 0.35514325}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.29901403}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.24845797}, {'id': 'https://openalex.org/C71240020', 'wikidata': 'https://www.wikidata.org/wiki/Q186011', 'display_name': 'Stereochemistry', 'level': 1, 'score': 0.17382112}, {'id': 'https://openalex.org/C119857082', 'wikidata': 'https://www.wikidata.org/wiki/Q2539', 'display_name': 'Machine learning', 'level': 1, 'score': 0.121995926}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.115210146}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': True, 'landing_page_url': 'https://doi.org/10.25148/etd.fi10041625', 'pdf_url': 'https://digitalcommons.fiu.edu/cgi/viewcontent.cgi?article=1231&context=etd', 'source': None, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://doi.org/10.25148/etd.fi10041625', 'pdf_url': 'https://digitalcommons.fiu.edu/cgi/viewcontent.cgi?article=1231&context=etd', 'source': None, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, 'sustainable_development_goals': [{'score': 0.79, 'id': 'https://metadata.un.org/sdg/6', 'display_name': 'Clean water and sanitation'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 76, 'referenced_works': ['https://openalex.org/W1571439140', 'https://openalex.org/W1574494737', 'https://openalex.org/W1748162348', 'https://openalex.org/W1964386634', 'https://openalex.org/W1964944379', 'https://openalex.org/W1967281255', 'https://openalex.org/W1969437916', 'https://openalex.org/W1976916956', 'https://openalex.org/W1977648061', 'https://openalex.org/W1978917091', 'https://openalex.org/W1985171997', 'https://openalex.org/W1990617637', 'https://openalex.org/W1991117365', 'https://openalex.org/W1991944164', 'https://openalex.org/W1992294895', 'https://openalex.org/W1992552938', 'https://openalex.org/W1993833989', 'https://openalex.org/W1994720097', 'https://openalex.org/W1997472847', 'https://openalex.org/W2001822216', 'https://openalex.org/W2003069235', 'https://openalex.org/W2010389301', 'https://openalex.org/W2012486655', 'https://openalex.org/W2020637580', 'https://openalex.org/W2030231778', 'https://openalex.org/W2035370368', 'https://openalex.org/W2043737771', 'https://openalex.org/W2052226480', 'https://openalex.org/W2053994273', 'https://openalex.org/W2054329449', 'https://openalex.org/W2055274267', 'https://openalex.org/W2059770951', 'https://openalex.org/W2060971342', 'https://openalex.org/W2061673620', 'https://openalex.org/W2062231612', 'https://openalex.org/W2066519414', 'https://openalex.org/W2067722023', 'https://openalex.org/W2067835167', 'https://openalex.org/W206860414', 'https://openalex.org/W2069143626', 'https://openalex.org/W2073124198', 'https://openalex.org/W2076147571', 'https://openalex.org/W2077538856', 'https://openalex.org/W2084087915', 'https://openalex.org/W2086190989', 'https://openalex.org/W2086793505', 'https://openalex.org/W2090388460', 'https://openalex.org/W2099532844', 'https://openalex.org/W2105975384', 'https://openalex.org/W2108703975', 'https://openalex.org/W2110603811', 'https://openalex.org/W2111814036', 'https://openalex.org/W2112994657', 'https://openalex.org/W2114390579', 'https://openalex.org/W2115606156', 'https://openalex.org/W2131482708', 'https://openalex.org/W2134398401', 'https://openalex.org/W2138065021', 'https://openalex.org/W2152820192', 'https://openalex.org/W2162041430', 'https://openalex.org/W2166446427', 'https://openalex.org/W2171741046', 'https://openalex.org/W2324777999', 'https://openalex.org/W2357985747', 'https://openalex.org/W2604200129', 'https://openalex.org/W2952798571', 'https://openalex.org/W2953300457', 'https://openalex.org/W4230688559', 'https://openalex.org/W4231483289', 'https://openalex.org/W4239356655', 'https://openalex.org/W4239549615', 'https://openalex.org/W4254886140', 'https://openalex.org/W4298184188', 'https://openalex.org/W564078901', 'https://openalex.org/W623454765', 'https://openalex.org/W69282923'], 'related_works': ['https://openalex.org/W4379468083', 'https://openalex.org/W3159291941', 'https://openalex.org/W3149724803', 'https://openalex.org/W2753230657', 'https://openalex.org/W2165637039', 'https://openalex.org/W2155827364', 'https://openalex.org/W2063120953', 'https://openalex.org/W2026843845', 'https://openalex.org/W1978931025', 'https://openalex.org/W1518515965'], 'abstract_inverted_index': {'Quantitative': [0], 'Structure-Activity': [1], 'Relationship': [2], '(QSAR)': [3], 'has': [4], 'been': [5, 29], 'applied': [6, 327], 'extensively': [7], 'in': [8, 15, 32, 163], 'predicting': [9], 'toxicity': [10, 204, 229, 261], 'of': [11, 26, 36, 55, 64, 76, 113, 133, 138, 145, 230, 244, 250, 311, 315, 347, 360], 'Disinfection': [12], 'By-Products': [13], '(DBPs)': [14], 'drinking': [16], 'water.': [17], 'Among': [18], 'many': [19], 'toxicological': [20], 'properties,': [21, 44], 'acute': [22], 'and': [23, 86, 96, 108, 136, 178, 199, 218, 235, 256, 322, 349], 'chronic': [24], 'toxicities': [25, 39], 'DBPs': [27, 207], 'have': [28], 'widely': [30], 'used': [31, 153, 162, 285], 'health': [33], 'risk': [34], 'assessment': [35], 'DBPs.': [37], 'These': [38], 'are': [40, 46, 152, 158, 197, 224, 336], 'correlated': [41, 48], 'with': [42, 49, 238, 341], 'molecular': [43, 50, 65, 71, 80, 120, 149, 155, 275], 'which': [45], 'usually': [47], 'descriptors.': [51, 156], 'The': [52, 206, 266, 297], 'primary': [53], 'goals': [54], 'this': [56, 130], 'thesis': [57], 'are:': [58], '1)': [59, 167, 270], 'to': [60, 89, 101, 118, 203, 208, 226, 247, 273, 287, 293, 306, 329, 338, 352], 'investigate': [61], 'the': [62, 77, 91, 103, 114, 146, 228, 264, 312, 316, 342, 358], 'effects': [63], 'descriptors': [66], '(e.g.,': [67, 252], 'chlorine': [68, 134], 'number)': [69], 'on': [70, 259], 'properties': [72, 121], 'such': [73, 122], 'as': [74, 123, 141, 143, 154], 'energy': [75, 144], 'lowest': [78], 'unoccupied': [79], 'orbital': [81, 150], '(ELUMO)': [82], 'via': [83], 'QSAR': [84, 127, 164, 185, 195, 271, 317, 361], 'modelling': [85], 'analysis;': [87], '2)': [88, 173, 296], 'validate': [90], 'models': [92, 196, 272, 362], 'by': [93, 278, 301], 'using': [94, 126, 355], 'internal': [95], 'external': [97, 323], 'cross-validation': [98, 321], 'techniques;': [99], '3)': [100, 179, 334], 'quantify': [102], 'model': [104, 165, 192], 'uncertainties': [105], 'through': [106], 'Taylor': [107, 356], 'Monte': [109], 'Carlo': [110], 'Simulation.': [111], 'One': [112], 'very': [115, 188], 'important': [116], 'ways': [117], 'predict': [119, 274], 'ELUMO': [124, 335], 'is': [125, 191, 303, 363], 'analysis.': [128], 'In': [129, 184, 220], 'study,': [131], 'number': [132, 137], '(NCl)': [135], 'carbon': [139], '(NC)': [140], 'well': [142], 'highest': [147], 'occupied': [148], '(EHOMO)': [151], 'There': [157], 'typically': [159], 'three': [160, 248], 'approaches': [161], 'development:': [166], 'Linear': [168], 'or': [169, 241, 281, 292], 'Multi-linear': [170], 'Regression': [171, 182], '(MLR);': [172], 'Partial': [174], 'Least': [175], 'Squares': [176], '(PLS);': [177], 'Principle': [180], 'Component': [181], '(PCR).': [183], 'analysis,': [186], 'a': [187, 239, 308], 'critical': [189], 'step': [190], 'validation': [193, 324], 'after': [194], 'established': [198], 'before': [200], 'applying': [201], 'them': [202], 'prediction.': [205], 'be': [209, 284, 326], 'studied': [210], 'include': [211], 'five': [212], 'chemical': [213], 'classes:': [214], 'chlorinated': [215], 'alkanes,': [216], 'alkenes,': [217], 'aromatics.': [219], 'addition,': [221], 'validated': [222], 'QSARs': [223], 'developed': [225], 'describe': [227], 'selected': [231], 'groups': [232], '(i.e.,': [233], 'chloro-alkane': [234], 'aromatic': [236], 'compounds': [237], 'nitro-': [240], 'cyano': [242], 'group)': [243], 'DBP': [245, 370], 'chemicals': [246], 'types': [249], 'organisms': [251], 'Fish,': [253], 'T.': [254], 'pyriformis,': [255], 'P.pyosphoreum)': [257], 'based': [258], 'experimental': [260], 'data': [262, 290], 'from': [263, 366], 'literature.': [265], 'results': [267], 'show': [268], 'that:': [269], 'property': [276], 'built': [277], 'MLR,': [279], 'PLS': [280], 'PCR': [282], 'can': [283, 325], 'either': [286], 'select': [288], 'valid': [289], 'points': [291], 'eliminate': [294], 'outliers;': [295], 'Leave-One-Out': [298], 'Cross-Validation': [299], 'procedure': [300], 'itself': [302], 'not': [304], 'enough': [305], 'give': [307], 'reliable': [309, 332], 'representation': [310], 'predictive': [313], 'ability': [314], 'models,': [318], 'however,': [319], 'Leave-Many-Out/K-fold': [320], 'together': [328], 'achieve': [330], 'more': [331], 'results;': [333], 'shown': [337], 'correlate': [339], 'highly': [340], 'NCl': [343, 367], 'for': [344, 368], 'several': [345], 'classes': [346], 'DBPs;': [348], '4)': [350], 'According': [351], 'uncertainty': [353, 359], 'analysis': [354], 'method,': [357], 'contributed': [364], 'mostly': [365], 'all': [369], 'classes.': [371]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W1518515965', 'counts_by_year': [{'year': 2018, 'cited_by_count': 1}], 'updated_date': '2024-12-13T20:55:11.431745', 'created_date': '2016-06-24'}